FudgeLJ in ffamber - Was: [gmx-users] Re: fudgeQQ (again ...)
David van der Spoel
spoel at xray.bmc.uu.se
Tue Feb 13 21:35:30 CET 2007
Jones de Andrade wrote:
> Hi Erik.
> 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 LJ
> potentials by a factor of 0.5, and coulombic interations by a factor
> of 0.8333, correct?
> Thanks a lot for all the help. And hope these "files structure"
> examples helps someone else in the future.
> Thanks a lot.
Of course this only works for the 1-4 interactions, not the normal LJ
and Coulomb interactions. Please see discussion in the manual, chapter 4.
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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