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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
