Hello everyone I have a protein with covalently attached prosthetic group. Now while trying use thermostat I grouped the protein and prosthetic group though an index file as"Protein_pro" my Tc group is as"tc-grps = Protein_pro Non-Protein" Now issuing the grompp for nvt step, following error is appearing
Atom 1076 in multiple T-Coupling groups (1 and 2) This is very obvious that the prosthetic group will be in nonprotein index. The how to couple the prosthetic group and protein together with non protein. Or is it fine to couple a part of protein (prostheic group) with nonprotein. Any suggestion will be highly regarded. -- Best regards Neshatul Haque PhD, Dpt of Biotechnology university of hyderabad -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
