[gmx-developers] LJ interaction

David van der Spoel spoel at xray.bmc.uu.se
Sun Aug 13 08:52:46 CEST 2006

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 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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