Hi, Some things are accumulated there, yes. But not the transition history.
Mark On Thu, Sep 24, 2015 at 11:04 PM Michael Shirts <mrshi...@gmail.com> wrote: > I take it back, I think it is actually accumulated. See (in > checkpoint.cpp): > > static int do_cpt_df_hist(XDR *xd, int fflags, df_history_t *dfhist, FILE > *list) > > > On Thu, Sep 24, 2015 at 4:59 PM, Michael Shirts <mrshi...@gmail.com> > wrote: > > Apologies: I missed the part where it was stated that the simulation > > was restarted. Perhaps I shouldn't have tried to steal a few min to > > answer mailing lis questions . . . > > > > Averaging would give the correct answer. > > > > On Thu, Sep 24, 2015 at 4:49 PM, Mark Abraham <mark.j.abra...@gmail.com> > wrote: > >> Hi, > >> > >> It can't be an accumulated matrix. It's not written to a checkpoint, and > >> nothing in GROMACS can read one. > >> > >> At some point, someone needs to roll their sleeves up, write such data > to > >> fields in TNG format, and stop dumping potentially useful data to a log > >> file that'll get truncated upon restart-with-append. > >> > >> Mark > >> > >> On Thu, Sep 24, 2015 at 10:42 PM Michael Shirts <mrshi...@gmail.com> > wrote: > >> > >>> > Now, to determine the acceptance rate for the whole 10ns run I should > >>> > average these numbers as shown below? > >>> > >>> No, the matrix at 10ns is the accumulated matrix. You should use the > >>> last matrix. > >>> -- > >>> 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.