Dear gromacs users I am doing md simulation of protein-ligand using 5.0 version of gromacs. I want to use prodrg server for my ligand.
Based on Justin's opinion, the charges should be modified. The structure of my ligand is in a way that I can't use charge of the functional groups being in aminoacids or nucleic acids in gromos force fields. I am going to obtain the charges from gaussian software. But I don't know how to set charge groups and charge group numbers to satisfy gromos force field (we have to keep groups of atoms with total charge 0 together) Please guide me about this. Best wishes, Atila -- 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.
