[gmx-users] Fwd: compination rule

[David van der Spoel]

ARGYRIOS KARATRANTOS wrote:
> Hi, 
> The warning message that i get is during grompp :   
> "Trying to add BuckingHam while the default nonbond type is LJ (SR)"
> 
> eventhough i get this warning message, the grompp works fine, and the mdrun too.
> 
but does it compute LJ and Buckingham interactions? Check the energies...


> Hi all, 
> 
> is it possible in the topology file to have (compination rule=1) and have under
> the [nonbond_params] both LJ potentials and Buckingham potentials. please let
> me know. i am doing that but i get some warnings after "grompp" procedure.
> 
> thanks in advance
> 
> 
> 
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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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