> > >> > ...which is correct if one is sampling independent windows and collecting > the forces to reconstruct the PMF. >
That is nominally true, but if there are weird COM motions (due to something seriously wrong in the system), the puller could further shake things up -- I have seen this in my own simulations. I am suggesting taking out the pull code completely, one step at a time. -- 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.
