[gmx-developers] LJ interaction

[David van der Spoel]

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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