[gmx-users] Pressure coupling in expanded ensemble simulations
Gregory Man Kai Poon
gpoon at gsu.edu
Wed May 8 16:13:45 CEST 2019
We are interested to do expanded ensemble simulations (such as simulated
tempering) on GROMACS. Extensive fiddling with the settings and
googling on other people's experience suggests that these simulations
must use the md-vv integrator, which in turn is compatible with
Berendsen or MTTK coupling for pressure. However, MTTK does not work
with constraints, which are needed for the forcefields. Berendsen can
handle constraints but is not recommended for preserving thermodynamic
ensembles. Any ideas on how one should proceed?
Many thanks for your thoughts.
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