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

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 18 08:29:05 CET 2011

On 2011-03-18 08.04, Cen-Feng Fu wrote:
> 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!
Check both atomtypes.atp and the above file. Then you will be able to 
find out.

I' attaching benzyl alcohol. Please double check before using it.
> --
> ----------------------------------------------------------------------
> Cen-Feng Fu
> Department of Chemical Physics
> University of Science and Technology of China
> Hefei, Anhui, 230026, P.R.China
> ----------------------------------------------------------------------

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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