> Is there any way to use maestro cms file for md simulations in gromacs.
If it's just proteins / water / ions, then saving as a pdb and using pdb2gmx is probably the best. If it contains other things, you can try: https://github.com/shirtsgroup/InterMol This is still in alpha, so no guarantees it will work correctly. We'll be happy to help identify bugs. Clone the git repository and checkout the 'develop' branch. Please verify the energies match; like I said, it's alpha, so there could easily be conversion problems if the file is non-standard. On Sun, Sep 27, 2015 at 4:12 AM, Chetan Puri <[email protected]> wrote: > -- > 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].
