Dear All, I am using Berendsen barostat and thermostat for NPT equilibration MD run at 1 atm and 300 K. While it runs fine, average pressure at the end of the run is 19 bar. I am confused whether this is way off 1 atm target, or is justified recalling gromacs manual that says Berendsen barostat does not yield correct thermodynamic ensemble.
IN addition, initial box elongates to have space at both ends in z-direction as can be seen in following link: https://www.dropbox.com/sh/dahnyy3zy6vb1xh/AAD5ppxrm18rB3DHZ0Qji0qva Again, I am not sure if this is a case for concern or just artifact of using Berendsen. Is Parrinello-Rahman better than Berendsen, even for initial NPT equilibration? Thanks Chetan -- 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.
