Hello Everyone, I am trying to do protein-ligand complex simulation with implicit solvent parameters using gromacs. As, ligand parameters are not present in gbsa.itp, I added all the possible atomtypes and their van der wall radii from gaff ff and also managed to get get the HCT paremeters. Still its giving errors....Anyone please suggest me how to proceed further.
Thanks in Advance -- -- SUNITA GUPTA Senior Research Fellow Bioinformatics Centre Jawaharlal Nehru University New Delhi- 110067 Email- sunita....@gmail.com -- 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.
