[gmx-users] bug in ffoplsaanb.itp?

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 30 23:00:24 CEST 2007

David Mobley wrote:
> All,
> I'm looking at the epsilon value in ffoplsaanb.itp (i.e. from CVS of
> 3.3.1) for opls_400, F-. It's lilsted as 3.01248e00. This is roughly a
> factor of 10 larger than many of the other anions (i.e. Cl) and also
> roughly a factor of 10 larger than the AMBER96 value (in the same
> units) for F-: 2.552e-01.
> I assume that this is a typo in the opls file, and the correct value
> should be 3.01248e-01?
> Thanks,
> David
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I have changed the sigmas that were wrong before (numbers below 100). F- 
could be weird though, you can not just compare the epsilon, you have to 
plot the whole LJ potential if you want to compare. (Yuou can use 
contrib/sigeps for that).

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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