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Diffusion lammps (lammm-devel) Graph

lammps/src/MOLECULE
lammm-devel

History Graph

CommitAuthorDetailsCommitted
374d619769c2Axel Kohlmeyer
add gromos bond style 
Oct 16 2017
3df9caf43533Axel Kohlmeyer
drop const qualifier to allow bracketing of lookup index 
Oct 13 2017
fa2e5ac2d902Axel Kohlmeyer
handle lookup exceptions consistently across energy and energy+force lookup in… 
Oct 13 2017
b7c749260885Axel Kohlmeyer
handle invalid lookup for bond/angle tabulation 
Oct 13 2017
e196a2b9e54aAxel Kohlmeyer
import changes to various fixes by aidan to include virial contributions 
Sep 12 2017
4ec07422f07cAxel Kohlmeyer
avoid division by zero when using cutoff 0.0 with pair_modify shift yes 
Jul 15 2017
c5430b0a2607Axel Kohlmeyer
print info messages when changing qqr2e constant in fully CHARMM compatible… 
Jun 23 2017
60c3f3d64c58Steve Plimpton
use CHARMM energy conversion factor with new CHARMM pair styles 
Jun 22 2017
0c6a7517511bAxel Kohlmeyer
may check for 1-4 scaling factors in CHARMM dihedral styles only when… 
Jun 22 2017
612b44a8951eAxel Kohlmeyer
enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw 
Jun 22 2017
684b7334a56cAxel Kohlmeyer
enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair 
Jun 22 2017
30babd81570fsjplimp/GitHub
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix 
May 18 2017
d807ba1974d5Axel Kohlmeyer
whitespace cleanup 
May 16 2017
51fc386e7224Axel Kohlmeyer
correct the inner loop range for resetting cutoffs when redefining a pair style 
May 16 2017
addd87c0f7a4Steve Plimpton
new Section package and start doc pages and build scripts 
May 4 2017
4da8c1c4e2beSteve Plimpton
patch 11Apr17 
Apr 11 2017
f19f5582209cStefan Paquay
Removed changed bond_harmonic from wrong position. 
Apr 10 2017
c041727e4fedAxel Kohlmeyer
remove dead code and reduce trivial compiler warnings (clang++) 
Mar 27 2017
394e9b42b06aSteve Plimpton
new CHARMM pair styles with force swithing/shifting 
Mar 24 2017
cfe818a17564Dan Ibanez
remove unused variables from fix_cmap 
Jan 27 2017
f6a819580c6bSteve Plimpton
pair TIP4P bug fix for cutoffs >> box size 
Jan 6 2017
0ffa50f8e87aSteve Plimpton
tweaked author syntax 
Nov 22 2016
1ff75eaba2bfAnders Hafreager
Initialized pointers in MISC and MOLECULE 
Nov 7 2016
35753b8f089eAxel Kohlmeyer
add error location propagation to force->bounds() and force->boundsbig() 
Oct 26 2016
991034b632c7Axel Kohlmeyer
have bond style table exit when bond length is outside table range 
Oct 21 2016
ef079ae4eb87Axel Kohlmeyer
bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS 
Oct 11 2016
887981cfaa29Axel Kohlmeyer
bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U… 
Oct 6 2016
c3ff8812b34dSteve Plimpton
added XOR operator to variable command 
Oct 4 2016
5bb85b482d71Axel Kohlmeyer
remove unused variable 
Sep 30 2016
cb7bd2799e7eAxel Kohlmeyer
flag header as C++ to emacs 
Sep 30 2016
0eeb24073051Axel Kohlmeyer
whitespace cleanup, fix bug in looking for empty strings, improve read… 
Sep 30 2016
b97b9dd66188Steve Plimpton
new fix cmap command 
Sep 26 2016
9b2d5ff3e72dAxel Kohlmeyer
remove executable permissions on non-executables and non-scripts 
Sep 8 2016
15068b635478sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7… 
Jun 2 2016
f70a764d5cebsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7… 
Apr 22 2016
61c0608ffa7esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14745 f3b2605a-c512-4ea7… 
Mar 14 2016
354e20f43157sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7… 
Oct 30 2015
9a878cdd6718sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7… 
Oct 21 2015
f7bc08d83d39sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7… 
Jul 15 2015
d72fcf5acca3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7… 
Mar 27 2015
7056c8bf11f5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13258 f3b2605a-c512-4ea7… 
Mar 19 2015
4a975dd8cf07sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7… 
Jan 20 2015
f14e5cdce67bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12714 f3b2605a-c512-4ea7… 
Nov 18 2014
7518fae9bcffsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7… 
Oct 21 2014
abf916584832sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12116 f3b2605a-c512-4ea7… 
Jun 11 2014
5e1cc8e250cfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12115 f3b2605a-c512-4ea7… 
Jun 11 2014
32d641d3f970sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12000 f3b2605a-c512-4ea7… 
May 16 2014
4c9bba90f109sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11937 f3b2605a-c512-4ea7… 
May 7 2014
f351d8316ad1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11927 f3b2605a-c512-4ea7… 
May 7 2014
f461504c9398sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7… 
Apr 18 2014
1fac1d41fa78sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11789 f3b2605a-c512-4ea7… 
Apr 15 2014
0de9e4252ba7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7… 
Apr 4 2014
1ba04dabf6c9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11393 f3b2605a-c512-4ea7… 
Jan 30 2014
cd9ad0b7d21dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11391 f3b2605a-c512-4ea7… 
Jan 30 2014
e8605375c218sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11390 f3b2605a-c512-4ea7… 
Jan 30 2014
3f3e99693936sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11389 f3b2605a-c512-4ea7… 
Jan 30 2014
677b11428e37sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11387 f3b2605a-c512-4ea7… 
Jan 30 2014
9fe494cc6a62sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11380 f3b2605a-c512-4ea7… 
Jan 29 2014
fffe7f95b761sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11379 f3b2605a-c512-4ea7… 
Jan 29 2014
7f81b2f2ff7fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11371 f3b2605a-c512-4ea7… 
Jan 29 2014
763aa3ed68b2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11350 f3b2605a-c512-4ea7… 
Jan 28 2014
9b1cc599f6f0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11341 f3b2605a-c512-4ea7… 
Jan 27 2014
806a382bd096sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11339 f3b2605a-c512-4ea7… 
Jan 26 2014
0ce16af78b12sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7… 
Jan 25 2014
127eb167c116sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11293 f3b2605a-c512-4ea7… 
Jan 22 2014
bad19033d015sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7… 
Jan 17 2014
a1ef01fc1ae2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11243 f3b2605a-c512-4ea7… 
Jan 14 2014
002463c6c403sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11228 f3b2605a-c512-4ea7… 
Jan 11 2014
1f844fd910e9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11054 f3b2605a-c512-4ea7… 
Nov 25 2013
8ff753d958a1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11044 f3b2605a-c512-4ea7… 
Nov 22 2013
ec6c60273019sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11027 f3b2605a-c512-4ea7… 
Nov 20 2013
5ec8a7c9304fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11026 f3b2605a-c512-4ea7… 
Nov 20 2013
905724e5fa7bathomps
Fixed error in switching function force 
Aug 13 2013
76878bf97f93sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10525 f3b2605a-c512-4ea7… 
Aug 2 2013
6238b9014405sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10400 f3b2605a-c512-4ea7… 
Jul 26 2013
856f78e50a84sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10349 f3b2605a-c512-4ea7… 
Jul 25 2013
42408bc41dbdsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10290 f3b2605a-c512-4ea7… 
Jul 23 2013
2584cbe902e1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10289 f3b2605a-c512-4ea7… 
Jul 23 2013
c102c621e339sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10277 f3b2605a-c512-4ea7… 
Jul 23 2013
ce91adefc17bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10197 f3b2605a-c512-4ea7… 
Jun 29 2013
f37ae6cb7476sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7… 
Jun 28 2013
fcc992d386f6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10159 f3b2605a-c512-4ea7… 
Jun 28 2013
8d699db7a887sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10113 f3b2605a-c512-4ea7… 
Jun 27 2013
34b028f059a5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10107 f3b2605a-c512-4ea7… 
Jun 27 2013
2dbe3f80a2e8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7… 
Jun 27 2013
d693bd7413f8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10015 f3b2605a-c512-4ea7… 
Jun 4 2013
124bfc5ba765sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9939 f3b2605a-c512-4ea7… 
May 30 2013
f4714d9c4122sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9836 f3b2605a-c512-4ea7… 
May 8 2013
601ca515e6acsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9765 f3b2605a-c512-4ea7… 
Apr 9 2013
0be82bdfa00asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9752 f3b2605a-c512-4ea7… 
Apr 4 2013
2206f011e938sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9738 f3b2605a-c512-4ea7… 
Apr 3 2013
1760cf463311sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9723 f3b2605a-c512-4ea7… 
Apr 1 2013
45ea5f9795besjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9722 f3b2605a-c512-4ea7… 
Apr 1 2013
ba0c0a959c8esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9662 f3b2605a-c512-4ea7… 
Mar 13 2013
0cd14bfb847asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9658 f3b2605a-c512-4ea7… 
Mar 13 2013
52f09a7bd1fesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9611 f3b2605a-c512-4ea7… 
Mar 7 2013
a5c6bfb1c587sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9566 f3b2605a-c512-4ea7… 
Mar 5 2013
79410e394fa7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9509 f3b2605a-c512-4ea7… 
Feb 15 2013
3adb315c9e77sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9410 f3b2605a-c512-4ea7… 
Feb 8 2013
ebe08bf4ca16sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9405 f3b2605a-c512-4ea7… 
Feb 8 2013
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