Dear gromacs user, I was wondering if all the minimization and equlibrations(NVT and NPT) which are necessary to be done before every normal production run of MD, should also be done in each windows of umbrella sampling in order to have a good PMF curve? Or they can be waved and still have a good and reliable curve.
Thanks, Regards, Alex -- 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.
