[gmx-developers] LJ interaction

[Chenyue Xing]

Thank you David.
But if I want to read the part that really computes the LJ interaction
between 2 atoms, which code should I look into?


On 8/12/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
> Chenyue Xing wrote:
> > Hi,
> >
> > I'm trying to read and study the part of code that computes the LJ
> > interaction between particles but all I found are 'case eNR_INLxxxx'
> > stuff in fnbf.c. I thought when computing the distance between 2 atoms,
> > usually the function distance2( ) in vec.h is called, so that I was
> > trying to locate the LJ code by looking for the places where distance2(
> > ) is called. I found few results.
> >
> > I really appreciate if anyone can point me to the LJ interaction code
> part.
> >
> for efficiency there are no function calls in the innerloops.
> by the way, fnbf.c does not exist anymore in gromacs 3.3 and upwards.
>
>
> > Thanks a lot!
> >
> >
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>
> --
> 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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