[gmx-users] bug in ffoplsaanb.itp?

David Mobley dmobley at gmail.com
Fri Mar 30 22:12:38 CEST 2007


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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