[gmx-users] Dummy atom in OPLS acetonitrile

Thompson, Matthew White matt.thompson at vanderbilt.edu
Mon Mar 13 20:53:25 CET 2017

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.


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