[gmx-users] RE: Gromacs/user defined functions

[David van der Spoel]

Junfang.Zhang at csiro.au wrote:
> Dear Gromacs users,
> 
> If I use the potential 
> V (rij) = qiqj/(4*Pi*epsilon*rij)+ C6 g(rij) + C12 h(rij) 
> where g(rij) and h(rij) are user defined functions,
> 
> can you please let me know how to generate table.xvg file, if g(rij) and
> h(rij) are dependent on the interaction pairs, for example,
> g(rij)=-exp(-Bij*rij)?
The example, is a Buckingham potential which is built-in natively.
Otherwise I think it is possible with tables but I'm not sure how...
> 
> Regards and thanks,
> 
> Junfang
> 
> 
> 
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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://xray.bmc.uu.se/~spoel
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