| commit | ecf34b76eac39cb4603a8a2a3ccecda2f757df91 | |
| author | Mark Abraham <mark.j.abraham@gmail.com> | |
| Sat, 29 Nov 2014 21:50:25 +0000 (29 22:50 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Mon, 15 Dec 2014 18:26:08 +0000 (15 19:26 +0100) | ||
| tree | 8bbaab330ae3b6e01fd6ec186e5ea95f1006609c | treesnapshot (tar.gz zip) |
| parent | e426d38659e7a50b134a1f57c066bba9c2dbb223 | commitdiff |
Fix constraints checks in grompp
This adds F_CONSTRNC to the set of interactions that should trigger
checks on SHAKE and LINCS parameters, and permits the MTTK check to
test also for SETTLE for its warning. The latter will also be used to
prevent MTTK + any constraints in a subsequent patch.
Change-Id: I175a2f050623192ff35a4cf93605fcfdd909f41a
This adds F_CONSTRNC to the set of interactions that should trigger
checks on SHAKE and LINCS parameters, and permits the MTTK check to
test also for SETTLE for its warning. The latter will also be used to
prevent MTTK + any constraints in a subsequent patch.
Change-Id: I175a2f050623192ff35a4cf93605fcfdd909f41a
| src/gromacs/gmxpreprocess/grompp.c | diffblobblamehistory | |
| src/gromacs/gmxpreprocess/readir.c | diffblobblamehistory | |
| src/gromacs/gmxpreprocess/readir.h | diffblobblamehistory |