According to virtualchemistry.org<http://virtualchemistry.org/>, OPLS uses a dummy atom ML in its acetonitrile molecule The oplsaa.ff/ files that ship with gromacs don't include a ML atomtype and the original parameterization (10.1002/jcc.1092) appears to also not include it.
See http://virtualchemistry.org/molecule.php?filename=acetonitrile.zmat Does anybody know when this dummy atom was added? I know there are other compatible models out there but I am looking for discussion of why it was added. Matt -- 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.
