How to use NPH ensemble in Gromacs?

User discussions
1

Hi everyone,
Do you have any idea how we can use
NPH ensemble in Gromacs?
Do we need to completely delete temperature coupling options and use Parrinello-Rahman as the barostat(or maybe c-rescale)?
Should any extra settings be considered?
Best

2

In GROMACS 2023 NPH should work with most barostats. You simply should set temperature coupling to no.

But are you sure that you want NPH?