FudgeLJ in ffamber - Was: [gmx-users] Re: fudgeQQ (again ...)
Jones de Andrade
johannesrs at gmail.com
Tue Feb 13 21:45:18 CET 2007
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,
On 2/13/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> 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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