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588 Commits

Author SHA1 Message Date
sjplimp 9f6e126a2f Merge pull request #437 from ohenrich/user-cgdna 
User cgdna
 2017-03-28 12:52:26 -06:00
Steve Plimpton 111d350a22 fix gcmc units change for chemical potential 2017-03-28 12:34:46 -06:00
Oliver Henrich 604afebf6f Update to oxDNA2 2017-03-28 18:22:02 +01:00
Oliver Henrich 8afed61db1 Upgrade to oxDNA2 2017-03-28 18:16:36 +01:00
Steve Plimpton 394e9b42b0 new CHARMM pair styles with force swithing/shifting 2017-03-24 13:53:07 -06:00
sjplimp 277b93cb89 Merge pull request #417 from tonnamb/add-pair-zhou 
add new pair potential for metal-organic interactions - pair style momb
 2017-03-24 09:41:30 -06:00
Steve Plimpton 44841f6891 fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof 2017-03-23 15:31:27 -06:00
Axel Kohlmeyer 568b67eee9 include citation for reference paper into pair style momb 2017-03-23 12:00:53 -04:00
Axel Kohlmeyer 865b41e201 make pair style momb example follow LAMMPS conventions more closely 2017-03-23 11:50:10 -04:00
Tonnam Balankura 02e65900e6 add example log file generated from 17Nov16 version of lammps, make minimize and run short in system.in 2017-03-23 11:03:00 -04:00
Tonnam Balankura 1075be7eca rename zhou to momb in examples 2017-03-23 10:18:15 -04:00
Axel Kohlmeyer 43f27250b5 Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417 2017-03-22 14:05:16 -04:00
Oliver Henrich 7435084375 Verified oxDNA with modified nucleotide layout 2017-03-22 15:59:10 +00:00
dstelter92 5c39dfd740 re-ran example with fixed exchanges 2017-03-20 09:22:09 -04:00
Tonnam Balankura d04ea8653d add examples for pair_zhou 2017-03-18 21:21:25 -04:00
Axel Kohlmeyer bed288339e simplify and shorten examples for fix filter/corotate and combine into a single folder 2017-03-16 15:02:50 -04:00
Axel Kohlmeyer 0d8f74f0c5 Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull-416 2017-03-15 18:54:41 -04:00
lukin17 c3ce3747e0 Added fix filter/corotate. 2017-03-15 11:34:01 +01:00
Oliver Henrich 7a75cd111c Minor updates in documentation and setup tool, merge before upgrade to oxDNA2 2017-03-14 11:39:09 +00:00
Oliver Henrich 23b8287933 Updated documentation and simple setup tool 2017-03-14 11:36:44 +00:00
sjplimp 920641bbff Merge pull request #399 from rbberger/docs_spelling_fixes 
Correct spelling errors in documentation
 2017-03-07 09:47:22 -07:00
sjplimp 4af6557568 Merge pull request #394 from jaapkroe/kolmogorov-crespi 
Added Kolmogorov-Crespi potential
 2017-03-07 09:46:08 -07:00
sjplimp 0798885bdb Merge pull request #389 from akohlmey/update-agni-potential 
update AGNI potential for Al, reference runs and output and citation
 2017-03-07 09:35:31 -07:00
Steve Plimpton efaa4c6710 new neigh_modify exclude option, other SNAP changes 2017-03-07 09:31:12 -07:00
Richard Berger d6800405a5 Fix more typos in examples 2017-03-07 00:57:23 -05:00
Richard Berger 17486a9319 Convert USER/lb/polymer files to UNIX line endings and remove trailing whitespace 2017-03-05 21:16:21 -05:00
Richard Berger 778a79b8ee Fix typos in examples folder 2017-03-05 21:10:33 -05:00
Jaap Kroes a1b40b902d Added Kolmogorov-Crespi potential 2017-02-28 14:59:13 +01:00
Axel Kohlmeyer 9999f363a1 remove outdated log files, too. 2017-02-24 15:34:59 -05:00
Axel Kohlmeyer a18b4ef4b0 update AGNI potential for Al, reference runs and output and citation 2017-02-24 15:33:13 -05:00
sjplimp 429264a12b Merge pull request #380 from hheenen/core_shell_documentation 
updated documentation and examples for coreshell
 2017-02-21 15:50:53 -07:00
Steve Plimpton 1cd4c48ccc new SNAP potential for W 2017-02-21 15:49:21 -07:00
Axel Kohlmeyer 48070011d9 update names in example, too 2017-02-14 07:42:36 -05:00
Hendrik Heenen 6b923476b9 updated documentation and examples for coreshell 2017-02-14 13:14:22 +01:00
Steve Plimpton 0068ef5616 added molecule option to compute group/group command 2017-02-10 09:25:32 -07:00
sjplimp 3af4b3c28c Merge pull request #337 from ohenrich/user-cgdna 
Added source code and documentation for USER-CGDNA
 2017-01-18 11:31:35 -07:00
sjplimp c52a26382f Merge pull request #339 from akohlmey/fixes-for-srp-example 
Fixes for srp example
 2017-01-17 09:36:28 -07:00
sjplimp 973bef4d45 Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements 
Coord atom orientorder atom enhancements
 2017-01-17 09:11:45 -07:00
sjplimp 1b9e50c8cb Merge pull request #331 from timattox/USER-DPD_fix_example_typo 
USER-DPD: fix a typo in the DPD-H example input; update reference output.
 2017-01-17 09:08:14 -07:00
Steve Plimpton 5cd856c97f fix spring doc page update 2017-01-17 09:02:56 -07:00
Axel Kohlmeyer 0a2b78acb8 rather than adjusting the communication cutoff, we just print out the minimum value needed and error out 
i suspect, this communication cutoff adjustment was included into the code before it was possible to separately set it via comm_modify. stopping with an error message printing the needed/current value is cleaner, in keeping with other modules in LAMMPS and much less problematic.
 2017-01-16 15:47:02 -05:00
Axel Kohlmeyer 8360e70f4e update USER-CGDNA examples to follow LAMMPS style 2017-01-13 18:56:45 -05:00
Oliver Henrich 96259ea2d2 Added source code and documentation for USER-CGDNA 2017-01-13 13:36:54 +00:00
Axel Kohlmeyer 622d926849 adapt example inputs for TAD and PRD to the change in compute coord/atom 2017-01-10 13:41:35 -05:00
Tim Mattox d06688bb91 USER-DPD: fix a typo in the DPD-H example input; update reference output. 2017-01-10 12:11:20 -05:00
Steve Plimpton c31f1e9f22 add fix mscg command, example, lib 2017-01-09 13:36:40 -07:00
Tim Mattox c301d70333 USER-DPD: update example input and output (see commits 3faa57 and eff7238) 2016-12-22 17:32:41 -05:00
Tim Mattox ba96fcc15a USER-DPD: update reference output to reflect changes from commit eff7238 2016-12-22 16:21:05 -05:00
Axel Kohlmeyer 647c6f00ce Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into collected-updates-and-bugfixes 2016-11-22 14:51:19 -05:00
dstelter92 237307eda2 small typo and changes 2016-11-22 12:16:00 -05:00