[gmx-users] Pressure control with constraints incompatible with expanded ensemble
jimonroe at umail.ucsb.edu
Wed Sep 5 20:53:48 CEST 2018
I would like to use Gromacs (2018 versions on GPUs) to compute solvation free energies using expanded ensemble simulations. I have no problems in the NVT ensemble, but when I try and implement pressure control I run into errors.
Specifically, if I want to use expanded ensemble, I must use the md-vv integrator. If I use this integrator, I must select MTTK pressure control (I’d rather not use Berendsen for production runs), but if I want to constrain hydrogen bonds, I cannot use MTTK (grompp throws an error). Previous versions of Gromacs appear to have allowed MTTK as long as SHAKE was used for constraints (see the mdp files here: http://www.alchemistry.org/wiki/GROMACS_4.6_example:_Ethanol_solvation_with_expanded_ensemble).
So is the only way to run NPT, expanded ensemble simulations with current versions of Gromacs to use the Berendsen barostat?
More information about the gromacs.org_gmx-users