[gmx-users] Pressure coupling in expanded ensemble simulations

[Gregory Man Kai Poon]

Hi all:

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.

Gregory