[gmx-users] OPLS question
David van der Spoel
spoel at xray.bmc.uu.se
Thu May 27 10:01:28 CEST 2004
On Wed, 2004-05-26 at 20:13, Jee E Rim wrote:
> I'm confused now, since you said that for 1-4 interactions, the VDW terms
> are scaled by 0.5 while the Coulomb terms are not scaled. Yet in oplsaa.itp,
> FudgeLJ and FudgeQQ are both 0.5. Could you clarify this?
Oops, then I was mistaken. I didn't check before I wrote that,
but I'm sure (this part of) the implementation is correct.
> Thanks a lot,
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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://xray.bmc.uu.se/~spoel
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