[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB

[David van der Spoel]

On 8/24/10 8:38 PM, Rohit Malshe wrote:
> Dear all,
>
> I want to use a system in which
>
> Epsilon AA = 1 and Epsilon BB = 0.5.
>
> But I want to use Epsilon AB = 1.5.
>
> How do I do that in gromacs?
>
>
You can specify nonbonded parameters per atompair. Check topology 
section in the manual.
[ nonbond_params]
; i j type c6 c12
O O 1  1 1
N N 1 0.5 0.5
O N 1 1.5 1.5

whatever

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
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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