[gmx-users] OPLS-AA force field for Benzyl alcohol and Phenylethanol

Cen-Feng Fu fucenfeng at gmail.com
Fri Mar 18 08:04:23 CET 2011

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
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