Hi, On Mon, Apr 16, 2018 at 10:21 AM ISHRAT JAHAN <jishra...@gmail.com> wrote:
> Dear all, > I am trying to do REMD simulation in different cosolvents. I have generated > temperatures using temperature genrating tools but it gives different > number of temperatures in different solvents with exchange probability of > 0.25. Is it fair to do remd with different replicas? Sure. But first you should understand why the number of degrees of freedom in the system are relevant for affecting the temperature spacing required for constant exchange probability. See, among other references https://pubs.acs.org/doi/abs/10.1021/ct800016r (shameless self-plug...) > In what way it will > effect the results? > What results are you seeking? Why would the number of replicas be a relevant parameter determining the result? Mark > Thankyou > -- > Ishrat Jahan > Research Scholar > Department Of Chemistry > A.M.U Aligarh > -- > 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.
