FudgeLJ in ffamber - Was: [gmx-users] Re: fudgeQQ (again ...)
David van der Spoel
spoel at xray.bmc.uu.se
Tue Feb 13 21:56:22 CET 2007
Jones de Andrade wrote:
> Hi David.
> Ops, you are right. I missexplained, that is what I meant in the question.
> Well, rewriting it to have the proper and correct question:
> Well, I don't even use the [pairtypes] section in my files. Only use
> the [pairs] one, in the way explained before. This means, so, that it
> should not have any problem, and reduce "independently" the 1 - 4 LJ
> potentials by a factor of 0.5, and 1 - 4 coulombic interations by a
> factor of 0.8333, correct?
> Tnaks a lot in advance,
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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