Dear Gromacs users,
I am new for Gromacs.
I want to know the difference between C-rescale and PR barostats, regarding accuracy, mathematical function and any other else.
Is it possible to simulate ices like hexagonal, cubic ices using C-rescale…?
I would like to thank all of you for kind response.
Read the papers on these barostats, there are referenced in the manual.
Both produce the correct ensemble, there are no accuracy issues. PR can cause resonances, in particular with solid phases. I would always suggest using C-rescale, it does not have any disadvantages.
The caveat is that C-rescale does not (yet) support full anisotropic pressure coupling.
Thank you both, for immediate response.
One more question:
Is it possible to use CR barostat with NH thermostat? I observed in most papers, CR barostat is used with VR thermostat. Is this combination mandatory in any simulation?
Yes, any combination works in GROMACS. But I see no reason to use a Nose-Hoover thermostat, in particular when combined with the cell-rescale barostat.
Thank you, for your helpful response.