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4ec07422f0
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avoid division by zero when using cutoff 0.0 with pair_modify shift yes
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2017-07-14 23:33:00 -04:00 |
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c5430b0a26
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print info messages when changing qqr2e constant in fully CHARMM compatible pair styles
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2017-06-22 18:41:44 -04:00 |
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60c3f3d64c
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use CHARMM energy conversion factor with new CHARMM pair styles
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2017-06-22 09:15:15 -06:00 |
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0c6a751751
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may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber
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2017-06-21 19:29:31 -04:00 |
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612b44a895
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enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw
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2017-06-21 19:15:52 -04:00 |
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684b7334a5
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enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair
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2017-06-21 19:08:02 -04:00 |
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30babd8157
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Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
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2017-05-18 09:12:47 -06:00 |
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d807ba1974
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whitespace cleanup
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2017-05-16 00:26:39 -04:00 |
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51fc386e72
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correct the inner loop range for resetting cutoffs when redefining a pair style
this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
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2017-05-16 00:26:18 -04:00 |
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addd87c0f7
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new Section package and start doc pages and build scripts
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2017-05-04 11:22:20 -06:00 |
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4da8c1c4e2
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patch 11Apr17
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2017-04-11 09:00:37 -06:00 |
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f19f558220
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Removed changed bond_harmonic from wrong position.
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2017-04-10 10:06:03 -04:00 |
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c041727e4f
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remove dead code and reduce trivial compiler warnings (clang++)
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2017-03-27 14:28:50 -04:00 |
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394e9b42b0
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new CHARMM pair styles with force swithing/shifting
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2017-03-24 13:53:07 -06:00 |
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cfe818a175
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remove unused variables from fix_cmap
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2017-01-27 08:35:36 -07:00 |
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f6a819580c
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pair TIP4P bug fix for cutoffs >> box size
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2017-01-06 09:57:27 -07:00 |
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0ffa50f8e8
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tweaked author syntax
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2016-11-22 08:15:13 -07:00 |
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1ff75eaba2
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Initialized pointers in MISC and MOLECULE
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2016-11-07 17:15:48 +01:00 |
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35753b8f08
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add error location propagation to force->bounds() and force->boundsbig()
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2016-10-26 15:53:02 -04:00 |
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991034b632
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have bond style table exit when bond length is outside table range
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2016-10-21 14:01:06 -04:00 |
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ef079ae4eb
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bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
this closes #56
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2016-10-10 23:56:36 -04:00 |
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887981cfaa
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bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)
this closes #182
(cherry picked from commit 4921dc18a0)
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2016-10-06 17:20:22 -04:00 |
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c3ff8812b3
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added XOR operator to variable command
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2016-10-03 17:57:33 -06:00 |
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5bb85b482d
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remove unused variable
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2016-09-30 09:38:50 -04:00 |
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cb7bd2799e
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flag header as C++ to emacs
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2016-09-30 07:39:45 -04:00 |
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0eeb240730
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whitespace cleanup, fix bug in looking for empty strings, improve read performance and handling of comments
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2016-09-30 07:22:47 -04:00 |
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b97b9dd661
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new fix cmap command
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2016-09-26 08:40:53 -06:00 |
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9b2d5ff3e7
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remove executable permissions on non-executables and non-scripts
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2016-09-08 14:45:07 -04:00 |
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15068b6354
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-06-02 14:08:20 +00:00 |
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f70a764d5c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-04-22 15:55:54 +00:00 |
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61c0608ffa
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14745 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-03-14 18:45:15 +00:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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9a878cdd67
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 18:29:37 +00:00 |
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f7bc08d83d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-15 21:29:44 +00:00 |
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d72fcf5acc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-03-27 13:41:29 +00:00 |
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7056c8bf11
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13258 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-03-18 23:36:27 +00:00 |
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4a975dd8cf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-01-19 23:49:20 +00:00 |
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f14e5cdce6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12714 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-11-18 00:15:46 +00:00 |
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7518fae9bc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-10-21 17:09:24 +00:00 |
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abf9165848
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12116 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-06-10 23:25:21 +00:00 |
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5e1cc8e250
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12115 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-06-10 23:24:50 +00:00 |
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32d641d3f9
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12000 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-05-16 20:57:10 +00:00 |
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4c9bba90f1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-05-07 16:15:31 +00:00 |
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f351d8316a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11927 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-05-06 22:39:35 +00:00 |
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f461504c93
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-18 15:25:28 +00:00 |
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1fac1d41fa
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11789 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-15 15:24:27 +00:00 |
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0de9e4252b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-04 16:40:17 +00:00 |
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1ba04dabf6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11393 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-30 18:30:18 +00:00 |
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cd9ad0b7d2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11391 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-30 18:18:18 +00:00 |
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e8605375c2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11390 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-01-30 18:01:53 +00:00 |
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