[gmx-users] compination rule

[David van der Spoel]

Yang Ye wrote:
> ARGYRIOS KARATRANTOS wrote:
>> 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.
it is not possible, but you can use two different tabulated potentials.


>>   
> Please be more specific. What's the warning?
> 
> Yang Ye
>> thanks in advance
>> Argyris Karatrantos
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> 
> 
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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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