Velocity rescale/ Parrinello-Rahman Combination

User discussions
1

Hello,

I am wondering if the combination of Velocity-rescale thermostat and Parrinello-Rahman barostat create a true ensemble to use in the production run? Though I typically use Nose-Hoover/Parrinello-Rahman, for my current system Nose-Hoover/Parrinello-Rahman seems unstable.

Regards,
Masrul

2

V-rescale produces a correct canonical ensemble, so V-rescale + Parrinello-Rahman is perfectly valid.

3

Dr. Lemkul,

Thanks a lot.

Regards,
Masrul