| commit | 0115a9ec4f40248fc347763f19808b12ea0023d5 | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 14 Apr 2016 21:01:07 +0000 (14 23:01 +0200) | ||
| committer | Berk Hess <hess@kth.se> | |
| Thu, 14 Apr 2016 21:01:07 +0000 (14 23:01 +0200) | ||
| tree | cf0e82a5705b35ba6a28e0382c0d5322eb6d55bb | treesnapshot (tar.gz zip) |
| parent | 36035fb031565bd2e938e6d7db304f7a7e2a9046 | commitdiff |
Add QMMM checks
QMMM only works with cutoff-scheme=group and dynamics. grompp and
mdrun now check for this.
Also fixed potential print of NULL string in init_gaussian.
Fixes #1940.
Change-Id: I8215e339070d811ba07d17d743061b18b665a33b
QMMM only works with cutoff-scheme=group and dynamics. grompp and
mdrun now check for this.
Also fixed potential print of NULL string in init_gaussian.
Fixes #1940.
Change-Id: I8215e339070d811ba07d17d743061b18b665a33b
| src/gromacs/gmxpreprocess/readir.c | diffblobblamehistory | |
| src/gromacs/mdlib/qm_gaussian.c | diffblobblamehistory | |
| src/gromacs/mdlib/qmmm.c | diffblobblamehistory |