FudgeLJ in ffamber - Was: [gmx-users] Re: fudgeQQ (again ...)

[David van der Spoel]

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.
________________________________________________________________________
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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