[gmx-developers] Re: Force calculation

[David van der Spoel]

Chenyue Xing wrote:
> Hi David,
>  
> I want to use just a LJ potential for a z-dependent only interaction. I 
> noticed that 1/r^n and 1/r^(n+1) are used for energy and force 
> calculation so I tried to set r = z only.
>  
> Hope you can give me more advices.
> Thank you very much!
> 
> 

I don't see why it shouldn't work, except when your starting 
conformation is bad (or a programming error of course). Try with a two 
particle test system first.


-- 
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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