GROMACS version: 2021.1
GROMACS modification: No
I am trying to apply simulated-tempering on a system with an hydrated bilayer. I noticed that the latest versions of gromacs now allow to use the md-vv integrator (only option that works for simulated-tempering) with the parrinello-rahman barostat. This works if I do not apply pull dynamics to the system, but not with pulling.
If I apply pull dynamics it gives me the following error:
Condition: isInputCompatible || !(inputrec->eI == eiVV && inputrec->epc == epcPARRINELLORAHMAN)
Requested Parrinello-Rahman barostat with md-vv, but other options are not
compatible with the modular simulator. The Parrinello-Rahman barostat is not
implemented for md-vv in the legacy simulator. Use a different pressure
Is this still some error of the recent implementation of md-vv with the Parrinello-Rahman barostat or Is there any reason why I should not use md-vv with Parrinello-Rahman and pulling?
Thanks a lot in advance,