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(parent: 9d4f0df) | patch
Clear vsite velocities for simple integrators
authorBerk Hess <hess@kth.se>
Sat, 2 Dec 2017 21:37:29 +0000 (22:37 +0100)
committerErik Lindahl <erik.lindahl@gmail.com>
Sun, 3 Dec 2017 19:16:13 +0000 (20:16 +0100)
commitcf5e082b9791081e31b750f0635bcddf12f7e35e
treedec3a6dadecca0a4e52b8c44773815cae20f37fatree | snapshot
parent9d4f0df6c1970924f965848153e3cac83787e142commit | diff
Clear vsite velocities for simple integrators

The simple integrator loops (introduced in 69470fc4) do not clear
the velocities of virtual sites. This allows velocities of virtual
sites to slowly increase over time. To prevent this, velocities
of virtual sites are now cleared in a separate loop.

Fixes #2316

Change-Id: I12ff0fae2cd3c45ad4e63bfeccfc8c88505cdb1e
src/gromacs/mdlib/mdatoms.cpp diff | blob | history
src/gromacs/mdlib/update.cpp diff | blob | history
src/gromacs/mdtypes/mdatom.h diff | blob | history
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