[gmx-users] Differences between Parrinello-Rahman, Nose-Hoover and MTTK - between LINCS and SHAKE

[Anh Vo]

Hi Mark,



Thank you very much for your answer. I have read the GROMACS manual and
other documents but still confused, but your explanation make it clearer
now.



About the pressure coupling, 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