If the rest of your system is just water and ions, couple them separately into another group and include it in your .mdp file.
On Sat, Jun 1, 2013 at 2:23 PM, neshat haq <neshat...@gmail.com> wrote: > 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 > -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore -- 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
