Hi, Yes, if you need that, this is the thing to do. The only place mdrun records any of that is the .log file, and of course that is not re-read in the next stage.You also want to avoid/manage mdrun's appending feature, because IIRC that throws away all that end-of-log-file output when the next run starts.
Mark On Wed, Jun 15, 2016 at 3:47 PM OuyangYanhua <15901283...@163.com> wrote: > Sorry, I am a little confused, what you mean is that the gromacs cannot > automatically combine the data of the both in the replica exchange > statistics section. Maybe myself need write some program to combine the > first part data and the extended data to get the average probability of > whole REMD? > > 在 2016年6月15日，下午9:34，Mark Abraham <mark.j.abra...@gmail.com> 写道： > > > > Hi, > > > > That's never been implemented, unfortunately. > > > > Mark > > > > On Wed, Jun 15, 2016 at 3:25 PM OuyangYanhua <15901283...@163.com> > wrote: > > > >> Hi, > >> I extended the REMD of a protein in a explicit water and append the data > >> to the old ones and it appended. However, at the end of the .log files, > the > >> replica exchange statistics section only contains the data of extended > >> time, it did not combine the former statistics and the extended > >> statistics. why? and how to combine the both statistics. > >> > >> Best regards, > >> Ouyang > >> -- > >> 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. -- 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.
