Hi, Please do not post questions about how to use GROMACS to the gmx-developers mailing list, which is for questions about how to write code related to GROMACS.
On Tue, Aug 23, 2016 at 8:29 PM shivangi nangia <[email protected]> wrote: > Hello, > > I have a question regarding implementing REST2 in GROMACS as suggested in: > ( > On easy implementation of a variant of the replica exchange with solute > tempering in GROMACS, J Comput Chem. 32, 1228-1234, 2010). > There's a rather full explanation of what is going on in that paper. I trust you've read and understood it. > How does the gromacs machinery know how to carry out the exchange/swapping? > The Hamiltonian (ie lambda) differs between replicas. > the -replex probably will generate copies of the system at higher > temperature which I do not want. > You're assuming replica exchange means temperature REM, which is not what that paper is talking about. Mark > Kindly reply. > > Thanks in advance. > > sxn > -- > 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 [email protected]. > -- 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 [email protected].
