GROMACS version: 2020.1
GROMACS modification: No
I have to use position restraint for the film-like part of a system of under study.
After equilibration, I would like to run the production/data collection step in NPT ensemble where I have two possibilities of Berendsen and Parrinello-Rahman to couple the pressure by which.
Using the Parrinello-Rahman leads the system to instabilities as it has been combined with position restraints. The Gromacs also warns about such combinations and recommends to use the Berendsen barostat instead.
In another side, the Berendsen barostat produces an invalid statistical mechanical ensemble and should never be employed during data collection according to an old comment from Justin in the mailing list.
So, which barostat would you kindly recommend to use for such a system?