forked from lijiext/lammps
215 lines
8.5 KiB
Plaintext
215 lines
8.5 KiB
Plaintext
Axel Kohlmeyer is the current maintainer of the msi2lmp tool.
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Please send any inquiries about msi2lmp to the lammps-users mailing list.
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11 Sep 2014 Axel Kohlmeyer <akohlmey@gmail.com>
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Refactored ReadMdfFile.c so it more consistently honors
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the MAX_NAME and MAX_STRING string length defines and
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potentially handles inputs with long names better.
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27 May 2014 Axel Kohlmeyer <akohlmey@gmail.com>
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Added TopoTools style type hints as comments to all Mass, PairCoeff,
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BondCoeff, AngleCoeff, DihedralCoeff, ImproperCoeff entries.
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This should make it easier to identify force field entries with
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the structure and force field map in the data file later.
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06 Mar 2014 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed a bug in handling of triclinic cells, where the matrices to
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convert to and from fractional coordinates were incorrectly built.
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26 Oct 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Implemented writing out force field style hints in generated data
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files for improved consistency checking when reading those files.
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Also added writing out CGCMM style comments to identify atom types.
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08 Oct 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed a memory access violation with Class 2 force fields.
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Free all allocated memory to better detection of memory errors.
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Print out version number and data with all print levels > 0.
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Added valgrind checks to the regression tests
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08 Oct 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed a memory access violation with Class 2 force fields.
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Free all allocated memory to better detection of memory errors.
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Print out version number and data with all print levels > 0.
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Added valgrind checks to the regression tests
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02 Aug 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Added rudimentary support for OPLS-AA based on
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input provided by jeff greathouse.
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18 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Added support for writing out image flags
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Improved accuracy of atom masses
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Added flag for shifting the entire system
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Fixed some minor logic bugs and prepared
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for supporting other force fields and morse style bonds.
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12 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed the bug that caused improper coefficients to be wrong
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Cleaned up the handling of box parameters and center the box
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by default around the system/molecule. Added a flag to make
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this step optional and center the box around the origin instead.
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Added a regression test script with examples.
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1 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Cleanup and improved port to windows.
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Removed some more static string limits.
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Added print level 3 for additional output.
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Make code stop at missing force field parameters
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and added -i flag to override this.
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Safer argument checking.
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Provide short versions for all flags.
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23 Sep 2011
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added support for triclinic boxes
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see msi2lmp/TriclinicModification.pdf doc for details
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-----------------------------
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msi2lmp V3.6 4/10/2005
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This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
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program to produce a LAMMPS data file.
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1. Building msi2lmp
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Use the Makefile in the src directory. It is
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currently set up for gcc. You will have to modify
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it to use a different compiler.
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2. Testing the program
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There are several pairs of input test files in the format generated
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by materials studio or compatible programs (one .car and one .mdf
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file each) in the test directory. There is also a LAMMPS input to
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run a minimization for each and write out the resulting system as
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a data file. With the runtests.sh script all of those inputs are
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converted via msi2lmp, then the minimization with LAMMPS is run
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and the generated data files are compared with the corresponding
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files in the reference folder. This script assumes you are on a
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unix/linux system and that you have compile a serial LAMMPS executable
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called lmp_serial with make serial. The tests are groups by the
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force fields they use.
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3. To run the program
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The program is started by supplying information at the command prompt
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according to the usage described below.
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USAGE: msi2lmp.exe <ROOTNAME> {-print #} {-class #} {-frc FRC_FILE}
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{-ignore} {-nocenter} {-shift # # #}
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-- msi2lmp.exe is the name of the executable
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-- <ROOTNAME> is the base name of the .car and .mdf files
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-- -2001
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Output lammps files for LAMMPS version 2001 (F90 version)
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Default is to write output for the C++ version of LAMMPS
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-- -print (or -p)
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# is the print level 0 - silent except for error messages
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1 - minimal (default)
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2 - verbose (usual for developing and
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checking new data files for consistency)
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3 - even more verbose (additional debug info)
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-- -ignore (or -i) ignore errors about missing force field parameters
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and treat them as warnings instead.
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-- -nocenter (or -n) do not recenter the simulation box around the
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geometrical center of the provided geometry but
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rather around the origin
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-- -oldstyle (or -o) write out a data file without style hints
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(to be compatible with older LAMMPS versions)
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-- -shift (or -s) translate the entire system (box and coordinates)
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by a vector (default: 0.0 0.0 0.0)
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-- -class (or -c)
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# is the class of forcefield to use (I or 1 = Class I e.g., CVFF)
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(O or 0 = OPLS-AA)
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(II or 2 = Class II e.g., CFFx)
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default is -class I
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-- -frc (or -f) specifies name of the forcefield file (e.g., cff91)
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If the file name includes a directory component (or drive letter
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on Windows), then the name is used as is. Otherwise, the program
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looks for the forcefield file in $MSI2LMP_LIBRARY (or %MSI2LMP_LIBRARY%
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on Windows). If $MSI2LMP_LIBRARY is not set, ../frc_files is used
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(for testing). If the file name does not end in .frc, then .frc
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is appended to the name.
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For example, -frc cvff (assumes cvff.frc is in $MSI2LMP_LIBRARY
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or ../frc_files)
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-frc cff/cff91 (assumes cff91.frc is in cff)
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-frc /usr/local/forcefields/cff95
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(assumes cff95.frc is in /usr/local/forcefields/)
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By default, the program uses $MSI2LMP_LIBRARY/cvff.frc or
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../frc_files/cvff.frc depending on whether MSI2LMP_LIBRARY is set.
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-- the LAMMPS data file is written to <ROOTNAME>.data
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protocol and error information is written to the screen.
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****************************************************************
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*
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* msi2lmp
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*
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* This is the third version of a program that generates a LAMMPS
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* data file based on the information in MSI .car (atom
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* coordinates), .mdf (molecular topology) and .frc (forcefield)
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* files. The .car and .mdf files are specific to a molecular
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* system while the .frc file is specific to a forcefield version.
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* The only coherency needed between .frc and .car/.mdf files are
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* the atom types.
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*
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* The first version was written by Steve Lustig at Dupont, but
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* required using Discover to derive internal coordinates and
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* forcefield parameters
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*
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* The second version was written by Michael Peachey while an
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* intern in the Cray Chemistry Applications Group managed
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* by John Carpenter. This version derived internal coordinates
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* from the mdf file and looked up parameters in the frc file
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* thus eliminating the need for Discover.
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*
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* The third version was written by John Carpenter to optimize
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* the performance of the program for large molecular systems
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* (the original code for deriving atom numbers was quadratic in time)
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* and to make the program fully dynamic. The second version used
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* fixed dimension arrays for the internal coordinates.
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*
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* The current maintainer is only reluctantly doing so because John Mayo no longer
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* needs this code.
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*
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* V3.2 corresponds to adding code to MakeLists.c to gracefully deal with
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* systems that may only be molecules of 1 to 3 atoms. In V3.1, the values
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* for number_of_dihedrals, etc. could be unpredictable in these systems.
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*
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* V3.3 was generated in response to a strange error reading a MDF file generated by
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* Accelys' Materials Studio GUI. Simply rewriting the input part of ReadMdfFile.c
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* seems to have fixed the problem.
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*
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* V3.4 and V3.5 are minor upgrades to fix bugs associated mostly with .car and .mdf files
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* written by Accelys' Materials Studio GUI.
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*
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* V3.6 outputs to LAMMPS 2005 (C++ version).
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*
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* Contact: Kelly L. Anderson, kelly.anderson@cantab.net
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*
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* April 2005
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