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352 Commits

Author SHA1 Message Date
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
sjplimp b2e008ee04 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12771 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-24 17:12:48 +00:00
sjplimp 997f7a8845 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12769 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-24 17:02:36 +00:00
sjplimp 3a10de35be git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12750 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-20 16:08:15 +00:00
sjplimp 89c7a5df32 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12504 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-09-12 14:13:43 +00:00
sjplimp 7e3fd44a0b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12303 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-08-13 14:04:13 +00:00
sjplimp 0553f4af2b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12168 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-07-02 14:30:06 +00:00
sjplimp 4e3bc9d059 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12053 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-30 13:48:37 +00:00
sjplimp 474a7279e2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11995 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-15 13:23:10 +00:00
sjplimp db78f042ef git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11955 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-09 15:34:57 +00:00
sjplimp 4a1807d397 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11915 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-06 15:15:48 +00:00
sjplimp acae56ce82 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11914 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-06 15:15:35 +00:00
sjplimp 6883b645fa git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11898 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-02 19:17:28 +00:00
sjplimp 9a0d1c765b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11897 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-05-02 19:17:02 +00:00
sjplimp c068542357 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11697 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-04-04 16:23:21 +00:00
sjplimp 569259e7dc git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11696 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-04-04 16:22:53 +00:00
sjplimp 544bf593c5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11643 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-03-19 18:26:56 +00:00
sjplimp 3f7d79ab82 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11605 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-03-10 14:24:09 +00:00
sjplimp 476b6d0e04 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11478 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-02-05 17:45:47 +00:00
sjplimp a16612ffbe git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11447 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-02-01 18:09:33 +00:00
sjplimp ceb4da0039 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11434 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-02-01 17:16:18 +00:00
sjplimp 57b7ebbef0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11433 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-02-01 17:15:50 +00:00
sjplimp 930149e5e6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11046 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-11-22 17:36:13 +00:00
sjplimp 97fa4aa742 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11022 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-11-18 15:50:33 +00:00
sjplimp 6eac9cb9bc git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10941 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-11-04 17:11:07 +00:00
sjplimp bbeddc8922 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10940 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-11-04 17:10:41 +00:00
sjplimp 5f9001a59d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10935 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-11-04 16:59:03 +00:00
sjplimp a886c8450a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10905 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-10-30 15:39:57 +00:00
sjplimp 0f1efa0c79 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10904 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-10-30 15:39:37 +00:00
sjplimp 3285598d8d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10903 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-10-30 15:38:44 +00:00
sjplimp 5ec1f8057e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10902 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-10-30 15:38:25 +00:00
sjplimp 8334d6123d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10833 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-09-23 22:47:45 +00:00
sjplimp 0724cdd4b6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10832 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-09-23 22:47:10 +00:00
sjplimp 41356b5eed git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10826 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-09-23 20:03:18 +00:00
athomps 5302ad50d7 Added xmgrace folder 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10818 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2013-09-20 16:45:58 +00:00
athomps 09c9148250 Added xmgrace folder 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10817 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2013-09-20 16:20:55 +00:00
sjplimp 14df2cfca1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10755 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-09-10 23:41:47 +00:00
sjplimp 2ea115cfc2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10663 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-08-23 14:31:33 +00:00
sjplimp f143f1a546 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10662 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-08-23 14:31:17 +00:00
sjplimp ebe6ead348 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10534 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-08-05 14:11:56 +00:00
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sjplimp 0ce4185a7c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10523 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-08-02 15:06:16 +00:00
sjplimp 69d7e0a823 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10522 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-08-02 15:05:49 +00:00
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sjplimp d348e525e8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10378 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-25 22:59:29 +00:00
sjplimp fadc25d704 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10359 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-25 21:54:22 +00:00
sjplimp 9f07d255bf git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10358 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-25 21:53:48 +00:00
sjplimp 4746837b5e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10317 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-24 13:58:40 +00:00
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sjplimp 1d95bd961d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10287 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-23 15:14:02 +00:00
sjplimp 8f9c6b5a02 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10286 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-23 15:13:44 +00:00
sjplimp bec0c049d8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10276 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-22 22:49:34 +00:00
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sjplimp 7206633474 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10210 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-01 13:54:30 +00:00
sjplimp da71a6b973 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10209 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-07-01 13:54:09 +00:00