[lammps-users] regarding fix press/berendsen

Dear lammps users,

I have questions about fix press/berendsen in lammps.

I used a berendsen thermostat and barostat for NPT simulation. So I fixed temperature and pressure using a berendsen thermostat and barostat by “fix temp/berendsen” and “fix press/berendsen”.

Here’s my question.

In case of using a “fix npt” which uses a nose-hoover thermostat and barostat, this fix combines temperature and pressure coupling at once. Therefore, If I apply “fix npt” in a “fix grem” as an option for fix style, it works well.

In the case of using “fix press/berendsen” and “fix temp/berendsen”, what fix style should I use for the fix style in the “fix grem”?

With my best regards

fix press/berendsen is not compatible with fix grem, so you must use fix npt for your simulation.