Hi, I do not think it is sensible to attempt to measure the relative efficiency of two different methods in the absence of evidence that either has sampled approximately ergodically. This is why many approaches to enhance sampling start testing with toy systems like alanine dipeptide. You should check out the literature for those methods you are comparing ;-)
Mark On Thu, Jul 30, 2015 at 1:21 AM Mario Fernández Pendás <mariof...@gmail.com> wrote: > Dear all, > > Due to the computational facilities that I can use I am running 5000 ps > simulations with the villin headpiece system and I am trying to compare the > sampling efficiency of two different methods. > > Since for this short simulations, I am not able to observe the folding > phenomena, what would you suggest me to see the difference in sampling > between my two methods? > > Thank you very much. > > Best, > Mario > -- > 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.
