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dcede304df
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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
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2017-03-21 08:56:37 -06:00 |
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82d952ae0e
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mention NumPy dependency instead of Numeric for python tools
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2017-03-20 17:26:19 -04:00 |
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47d6451d03
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fix compilation for pymol_asphere tool
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2017-03-20 17:18:24 -04:00 |
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e110d6961a
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remove obsolete tools and files
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2017-03-20 17:17:35 -04:00 |
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a42b0b7dcb
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update colvars abf integrate tool from git repo
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2017-03-20 17:04:16 -04:00 |
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03828b5836
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adapt binary2txt.cpp source to current coding conventions
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2017-03-20 16:57:32 -04:00 |
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ecf17621aa
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more permission fixes
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2017-03-20 16:25:06 -04:00 |
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f0c6ed004d
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remove xmovie
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2017-03-20 16:24:38 -04:00 |
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08baaa9d8e
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Fix more typos in tools
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2017-03-07 01:00:25 -05:00 |
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dd76ac5010
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Fix typos in tools folder
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2017-03-05 21:18:01 -05:00 |
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e261bef7bb
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Spelling fixes in source files
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2017-03-05 18:30:39 -05:00 |
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27aca14094
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Updated polarizer.py to use coul/long/cs
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2017-02-04 15:02:08 +01:00 |
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34cb4027df
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make formatting comment consistent
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2017-01-11 07:46:07 -05:00 |
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7ddb6670c0
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fix typo
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2016-11-30 00:12:35 -05:00 |
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9e9d9d5aa5
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update bundled version of moltemplate to v1.40
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2016-11-21 11:34:42 -05:00 |
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93d393aa69
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permission cleanup in tools folder
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2016-10-28 10:48:35 -04:00 |
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54fc194e5b
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Merge pull request #199 from akohlmey/small-changes
Collected small changes and bugfixes
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2016-10-06 15:49:24 -06:00 |
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0853cdbe6f
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update reference data files for updated/corrected clayff parameters
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2016-10-06 11:47:08 -04:00 |
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22ce671804
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improved whitespace handling in msi2lmp for force fields and topologies
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2016-10-06 11:16:59 -04:00 |
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d7d321a512
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some more updates to the README file to reflect the inclusion of the CMAP example and renamed file names
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2016-10-05 18:41:45 -04:00 |
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326fdf2cf1
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added 1GB1 example from Robert Latour and update 1AC7 example files
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2016-10-05 18:20:09 -04:00 |
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f32819dd10
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added tweak to write out the command line used for the conversion to the beginning of the LAMMPS input
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2016-10-05 18:13:46 -04:00 |
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c07a01c661
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import updated README file for charmm2lammps.pl with CMAP support
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2016-10-05 18:11:52 -04:00 |
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6e719f2d94
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remove trailing whitespace
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2016-10-03 07:07:28 -04:00 |
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45d2cc2895
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permission update for ch2lmp tool folder
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2016-10-03 07:03:42 -04:00 |
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690f91300b
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rebuild charmm2lammps example output files with updated tools
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2016-10-03 06:58:51 -04:00 |
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3b94627dfe
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properly handle -nohints flag, make -cmap flag take version as option. step version number
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2016-10-03 06:52:30 -04:00 |
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c2e11dffa2
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import updated charmm2lammps.pl script from Rober Latour
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2016-10-02 20:33:20 -04:00 |
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8a6e5ed3ce
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15637 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-23 22:59:43 +00:00 |
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863a3d3319
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15163 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-06-14 13:59:39 +00:00 |
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d7c5025530
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15068 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-31 13:58:37 +00:00 |
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bfa988207e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-01-15 15:39:44 +00:00 |
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074d5962c8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14367 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-15 15:59:11 +00:00 |
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5f802f86b5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-15 15:59:01 +00:00 |
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b857237fef
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14269 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-11-19 15:34:38 +00:00 |
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0aa77408f8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 19:46:30 +00:00 |
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01e0beda67
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14218 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 19:44:45 +00:00 |
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2ed7d366a6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14057 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-09-24 20:16:09 +00:00 |
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16eed7a053
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13902 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-19 14:39:33 +00:00 |
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7be9bc38a2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13900 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-19 14:33:40 +00:00 |
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24bf97204b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13881 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-14 14:56:57 +00:00 |
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d7e358c359
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13833 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-04 20:56:54 +00:00 |
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b0dec93ffb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13826 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-04 18:54:11 +00:00 |
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57ed470003
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13825 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-04 18:48:13 +00:00 |
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d58afbcc48
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13730 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-27 14:58:04 +00:00 |
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dce226f164
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13410 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-04-14 14:18:40 +00:00 |
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d510bb54ef
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12924 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-01-09 17:04:59 +00:00 |
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b92650b918
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12922 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-01-09 16:58:58 +00:00 |
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b2e008ee04
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12771 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-11-24 17:12:48 +00:00 |
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997f7a8845
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12769 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-11-24 17:02:36 +00:00 |
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