| commit | 5e7178f07cb86044cc1c679a84817e9f9f31bc94 | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 17 Mar 2016 21:18:01 +0000 (17 22:18 +0100) | ||
| committer | Erik Lindahl <erik.lindahl@gmail.com> | |
| Sun, 3 Apr 2016 21:40:41 +0000 (3 23:40 +0200) | ||
| tree | 0c1272eb5b28de35ecd23a1051d81e88662a9685 | treesnapshot (tar.gz zip) |
| parent | 25609d80adc88db52c52dc7614219a088055b81e | commitdiff |
Correct nrdf for 1D/2D systems
With COMM removal, grompp would subtract degrees of freedom also for
VCM groups with fully frozen dimensions, i.e. 1D/2D systems.
Also fixed division by zero for groups with #DOF=0 with VV.
Fixes #1923.
Change-Id: I0ba2535df0495947d9bbb6ee1ef29f519635c221
With COMM removal, grompp would subtract degrees of freedom also for
VCM groups with fully frozen dimensions, i.e. 1D/2D systems.
Also fixed division by zero for groups with #DOF=0 with VV.
Fixes #1923.
Change-Id: I0ba2535df0495947d9bbb6ee1ef29f519635c221
| src/gromacs/gmxpreprocess/readir.c | diffblobblamehistory | |
| src/gromacs/mdlib/coupling.cpp | diffblobblamehistory |