Hi, Not yet. There's some interest around, but the MD loop is pretty much a disaster zone at this time...
Mark On Fri, 13 Nov 2015 18:31 Joan Clark Nicolas <joan.clar...@gmail.com> wrote: > Dear gmx users, > I would be interested in running MD calculations using multiple time step > integration as described in > http://onlinelibrary.wiley.com/doi/10.1002/wcms.3/abstract . > > I have searched for documentation about it but everything I have found so > far is a post from 2010 saying that the core developers were not much > interested. Is there any chance that they have changed their mind since > then? > > Thanks! > > PS: I have tried using Virtual Sites as well, but it becomes troublesome > when running MD on protein-ligand complexes... > > *Joan Clark i Nicolas* > -- > 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.