Dear Users, I am trying to do some simulations for liquid benzyl alcohol and phenylethanol. I want to use the OPLS-AA force field. However, I don't know which parameters should be used for atoms in these two molecules. In the ffnonbonded.itp file for OPLS-AA, which parameters (opls_xxx) should I use. Could anyone give some suggestions? Thanks!
-- ---------------------------------------------------------------------- Cen-Feng Fu Department of Chemical Physics University of Science and Technology of China Hefei, Anhui, 230026, P.R.China ----------------------------------------------------------------------
-- 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