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308 Commits

Author SHA1 Message Date
Axel Kohlmeyer dec36e9bfe fix typos and remove trailing whitespace 2017-04-17 17:40:57 -04:00
Axel Kohlmeyer dd90c860ee refactor msi2lmp documentation to emphasize lack of active development 
- put a note into the manual
- reorder contents of the README file
- request for information should be sent to lammps-users
- add list of known missing features
 2017-04-17 17:40:21 -04:00
Steve Plimpton dcede304df changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution 2017-03-21 08:56:37 -06:00
Axel Kohlmeyer 82d952ae0e mention NumPy dependency instead of Numeric for python tools 2017-03-20 17:26:19 -04:00
Axel Kohlmeyer 47d6451d03 fix compilation for pymol_asphere tool 2017-03-20 17:18:24 -04:00
Axel Kohlmeyer e110d6961a remove obsolete tools and files 2017-03-20 17:17:35 -04:00
Axel Kohlmeyer a42b0b7dcb update colvars abf integrate tool from git repo 2017-03-20 17:04:16 -04:00
Axel Kohlmeyer 03828b5836 adapt binary2txt.cpp source to current coding conventions 2017-03-20 16:57:32 -04:00
Axel Kohlmeyer ecf17621aa more permission fixes 2017-03-20 16:25:06 -04:00
Axel Kohlmeyer f0c6ed004d remove xmovie 2017-03-20 16:24:38 -04:00
Richard Berger 08baaa9d8e Fix more typos in tools 2017-03-07 01:00:25 -05:00
Richard Berger dd76ac5010 Fix typos in tools folder 2017-03-05 21:18:01 -05:00
Richard Berger e261bef7bb Spelling fixes in source files 2017-03-05 18:30:39 -05:00
Agilio Padua 27aca14094 Updated polarizer.py to use coul/long/cs 2017-02-04 15:02:08 +01:00
Axel Kohlmeyer 34cb4027df make formatting comment consistent 2017-01-11 07:46:07 -05:00
Axel Kohlmeyer 7ddb6670c0 fix typo 2016-11-30 00:12:35 -05:00
Axel Kohlmeyer 9e9d9d5aa5 update bundled version of moltemplate to v1.40 2016-11-21 11:34:42 -05:00
Axel Kohlmeyer 93d393aa69 permission cleanup in tools folder 2016-10-28 10:48:35 -04:00
sjplimp 54fc194e5b Merge pull request #199 from akohlmey/small-changes 
Collected small changes and bugfixes
 2016-10-06 15:49:24 -06:00
Axel Kohlmeyer 0853cdbe6f update reference data files for updated/corrected clayff parameters 2016-10-06 11:47:08 -04:00
Axel Kohlmeyer 22ce671804 improved whitespace handling in msi2lmp for force fields and topologies 2016-10-06 11:16:59 -04:00
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 d7c5025530 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15068 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-31 13:58:37 +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 074d5962c8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14367 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:11 +00:00
sjplimp 5f802f86b5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
sjplimp b857237fef git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14269 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-11-19 15:34:38 +00:00
sjplimp 0aa77408f8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-30 19:46:30 +00:00
sjplimp 01e0beda67 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14218 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-30 19:44:45 +00:00
sjplimp 2ed7d366a6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14057 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 20:16:09 +00:00
sjplimp 16eed7a053 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13902 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-19 14:39:33 +00:00
sjplimp 7be9bc38a2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13900 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-19 14:33:40 +00:00
sjplimp 24bf97204b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13881 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-14 14:56:57 +00:00
sjplimp d7e358c359 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13833 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-04 20:56:54 +00:00
sjplimp b0dec93ffb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13826 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-04 18:54:11 +00:00
sjplimp 57ed470003 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13825 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-08-04 18:48:13 +00:00
sjplimp d58afbcc48 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13730 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-27 14:58:04 +00:00
sjplimp dce226f164 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13410 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-04-14 14:18:40 +00:00
sjplimp d510bb54ef git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12924 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-01-09 17:04:59 +00:00
sjplimp b92650b918 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12922 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-01-09 16:58:58 +00:00