[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:
> 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?
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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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