biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 71e5206) | patch
Avoid energy drift with verlet-buffer-tolerance
authorBerk Hess <hess@kth.se>
Fri, 9 May 2014 22:05:46 +0000 (00:05 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 22 May 2014 07:14:38 +0000 (09:14 +0200)
commitaa6bef8e323bb2daf1737bef7f33d27a7888732e
treec0cf901ef59bcab5d4f8e018b500e712f881b201tree | snapshot
parent71e5206e1fd6cbb6a65d4879f6cb6b5bcb49f622commit | diff
Avoid energy drift with verlet-buffer-tolerance

Added a warning with weak coupling and SD when tau_t and
verlet-buffer-tolerance as so large that the temperature might
be off by more than 0.2%.
Turned off nstlist tuning in mdrun with nstlist=1.
Also fixed Andersen checks in mdrun that were useless, since they
were done before temperature coupling groups were set.

Change-Id: I41bd316449c9e03e21d33dd82ebeab034d019fc6
share/html/online/mdp_opt.html diff | blob | history
src/gromacs/gmxpreprocess/readir.c diff | blob | history
src/programs/mdrun/runner.c diff | blob | history
Local GROMACS mirror with custom stuff