Sorry. Yes. I meant different replicas have different average pressures. Thanks for the suggestions.
On Sun, Aug 25, 2013 at 9:06 PM, Michael Shirts <mrshi...@gmail.com> wrote: > Can you clarify - Do you mean that different replicas have different > average pressures? > > WITHIN each replica, the +/- 2000 bar changing from step to step is > very common for using an atomic virial like gromacs does. > > The AVERAGES of EACH replica should each be the average pressure they > are set as (+/- much less than 2000 -- maybe 10-20 bar). > > You could also try md-vv + MTTK + Nose-Hoover. I have had decent luck > with this combination and tested it for a while. > > You should also try running without any exchange. It could be that > the problem is not replica exchange, but something else. > > > > On Sun, Aug 25, 2013 at 8:36 PM, rahul.seth.gromacs > <rahul.seth.grom...@gmail.com> wrote: > > Thanks everyone for your suggestions. Pressures for some of my replicas > > fluctuate between -2000 bars to +2000 bars. I do not think that can be > > termed as about right isn't it? The averages I am talking are over 1ns. > > > > > > > > -- > > View this message in context: > http://gromacs.5086.x6.nabble.com/NPT-REMD-tp5010721p5010728.html > > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
