[gmx-users] Parrinello-Rahman vs. Nose-Hoover

Anh Vo atv55 at msstate.edu
Tue May 28 23:28:27 CEST 2019

Hi all,

In GROMACS Manual, it is said that "In most cases Parrinello-Rahman
barostat would be combined with the Nose-Hoover thermostat as the most
practical choice", and I see that Nose-Hoover algorithm is only available
for temperature coupling, not pressure coupling. Why is Nose-Hoover not
used for pressure coupling in GROMACS?

Thank you very much.

Best regards,

Anh Vo

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