Prohibit SETTLE interactions on atoms with perturbed masses
authorMark Abraham <mark.j.abraham@gmail.com>
Fri, 30 Apr 2021 08:56:25 +0000 (10:56 +0200)
committerBerk Hess <hess@kth.se>
Fri, 30 Apr 2021 10:58:19 +0000 (10:58 +0000)
commitb9f8a8430b3f317500dfedd767c6a026cb1897ce
tree12ac879176cd1f50e82178e5d92d183d8da338f2
parent97065e94d01763044c4dbb2457c1dabf07c1d938
Prohibit SETTLE interactions on atoms with perturbed masses

This has never been implemented, but in 2018.x and older it sometimes
managed not to crash. Now both grompp and mdrun prevent the simulation
from running and suggest an alternative.

Fixes #3959
docs/release-notes/2021/2021.2.rst
src/gromacs/gmxpreprocess/grompp.cpp
src/gromacs/mdlib/constr.cpp
src/gromacs/topology/mtop_util.cpp
src/gromacs/topology/mtop_util.h