[gmx-users] OPLS forcefield for Alkane and ethers?

David van der Spoel spoel at xray.bmc.uu.se
Tue Mar 15 21:35:44 CET 2011

On 2011-03-15 21.30, Sanku M wrote:
> Hi,
> I was wondering whether OPLS supports force-field for alkane chain or
> ethers . One of the molecule I am looking forward to using is ethylene
> glycol ( CH2-O-CH2-O-CH2 ). But, I was wondering whether it is available
> in OPLS forcefield .
> Any help will be appreciated .
> Sanku
Yes. Check oplsaa.ff/atomtypes.atp and oplsaa.ff/ffnonbonded.itp

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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