I started another run to check exchanges after letting the systems equilibrate more. I made the input by using grompp with the .cpt file - now they are exchanging 100% of the time. Each file was grompped with it's own original tpr and cpt file - I can't figure out what's happening.
Dan On Thu, Mar 12, 2020 at 2:49 PM Daniel Burns <dbu...@iastate.edu> wrote: > Thanks Mark, > > From my experience so far if I stayed at 4ps, I would continue to get > lower exchange rates. > > As for starting at 1ps, my system must not have been equilibrated because > it was blowing up on the first exchange attempt which Is why I decided to > restart with the checkpoint file. > > Dan > > On Thu, Mar 12, 2020 at 2:44 PM Mark Abraham <mark.j.abra...@gmail.com> > wrote: > >> Hi, >> >> On Thu, 12 Mar 2020 at 20:39, Daniel Burns <dbu...@iastate.edu> wrote: >> >> > Hello, >> > >> > I'm using 2 replicas to test exchange conditions. I restarted a run and >> > included the checkpoint file name (which is identical in each directory >> > provided under the -multidir option). After the restart, I'm getting >> 100% >> > exchange when before it was 50%. >> > >> > Does the -cpi option work properly for replica exchange/ multidir runs? >> > >> >> As far as we know :-) >> >> The only thing I changed was the exchange attempt frequency from every 4ps >> > to 1ps. >> > >> >> What happens if you start at 4 and stay there? Start at 1 and stay there? >> >> Mark >> >> >> > Thank you, >> > >> > Dan >> > -- >> > 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. >> > >> -- >> 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. >> > -- 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.
