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24 Commits

Author SHA1 Message Date
Axel Kohlmeyer 6f7b052e24
update comments and remove commented code 2018-11-19 16:38:25 -05:00
Diego Ugarte 9b401b6ed0 fix topology parsing 2018-11-20 06:22:32 +09:00
Axel Kohlmeyer 9fd1e47968 ignore generated/copied files 2018-01-28 06:24:03 -05:00
Axel Kohlmeyer 6753977837 recreate 1ac7 input deck with up to date tools and LAMMPS binary. 2018-01-28 06:23:09 -05:00
Axel Kohlmeyer 031812b2bf recreate 1gb1 input deck with CMAP included. 2018-01-28 06:22:03 -05:00
Axel Kohlmeyer ba68548e38 clarify ch2lmp commands purpose in tools section 2018-01-28 06:19:33 -05:00
Axel Kohlmeyer 34cb4027df make formatting comment consistent 2017-01-11 07:46:07 -05:00
Axel Kohlmeyer d7d321a512 some more updates to the README file to reflect the inclusion of the CMAP example and renamed file names 2016-10-05 18:41:45 -04:00
Axel Kohlmeyer 326fdf2cf1 added 1GB1 example from Robert Latour and update 1AC7 example files 2016-10-05 18:20:09 -04:00
Axel Kohlmeyer f32819dd10 added tweak to write out the command line used for the conversion to the beginning of the LAMMPS input 2016-10-05 18:13:46 -04:00
Axel Kohlmeyer c07a01c661 import updated README file for charmm2lammps.pl with CMAP support 2016-10-05 18:11:52 -04:00
Axel Kohlmeyer 6e719f2d94 remove trailing whitespace 2016-10-03 07:07:28 -04:00
Axel Kohlmeyer 45d2cc2895 permission update for ch2lmp tool folder 2016-10-03 07:03:42 -04:00
Axel Kohlmeyer 690f91300b rebuild charmm2lammps example output files with updated tools 2016-10-03 06:58:51 -04:00
Axel Kohlmeyer 3b94627dfe properly handle -nohints flag, make -cmap flag take version as option. step version number 2016-10-03 06:52:30 -04:00
Axel Kohlmeyer c2e11dffa2 import updated charmm2lammps.pl script from Rober Latour 2016-10-02 20:33:20 -04:00
sjplimp 8a6e5ed3ce git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15637 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-09-23 22:59:43 +00:00
sjplimp 863a3d3319 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15163 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-14 13:59:39 +00:00
sjplimp bfa988207e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14448 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-01-15 15:39:44 +00:00
sjplimp b67b7cb706 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3144 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-09-04 15:02:22 +00:00
sjplimp 6700000007 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1559 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2008-03-01 00:06:37 +00:00
sjplimp 9e0c6fab7a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@965 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-10-05 17:27:10 +00:00
pscrozi b8fdf06262 Bug fix from Pieter in 't Veld for charmm2lammps.pl script. Changed AddMass() to use correctly. 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@211 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2007-01-09 15:05:41 +00:00
sjplimp 60c7f745b9 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@27 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2006-09-27 19:51:49 +00:00