Thank you for the guidance. I shall browse through for other alternatives. :)
On Mon, May 28, 2018 at 6:14 PM, Groenhof, Gerrit <ggro...@gwdg.de> wrote: > Hi, > > Unfortunately, for this to work > you need to have both heme and protein in one topology. > > best, > > gerrit > > Tidings and a good day. > > Hi, > > I'm looking at a QM-MM/Gromacs optimization for a Heme-CYP system. How do I > take it forward. I've found one strategy using a dummy atom in linker. > However, there's a small issue in this route. How do we incorporate the > dummy if the link we are pursuing is between the protein and the Heme that > are processed into two separate .top files in the first gmx step of > protein_proc.gro? > > Any guidance in this direction would be extremely helpful. > > > Thank you. > > -- > 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.