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(parent: e426d38) | patch
Fix constraints checks in grompp
authorMark Abraham <mark.j.abraham@gmail.com>
Sat, 29 Nov 2014 21:50:25 +0000 (22:50 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 15 Dec 2014 18:26:08 +0000 (19:26 +0100)
commitecf34b76eac39cb4603a8a2a3ccecda2f757df91
tree8bbaab330ae3b6e01fd6ec186e5ea95f1006609ctree | snapshot
parente426d38659e7a50b134a1f57c066bba9c2dbb223commit | diff
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
src/gromacs/gmxpreprocess/grompp.c diff | blob | history
src/gromacs/gmxpreprocess/readir.c diff | blob | history
src/gromacs/gmxpreprocess/readir.h diff | blob | history
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