[gmx-users] Ryckaert-Bellemans

[Anton Feenstra]

"A. und B. Nick" wrote:
> 
> Dear all,
> 
> I want to use the RB potential for simulation
> of a amorphous PE box containing 20 chains.
> To this I changed the dihedral type to "3".
> How can I make sure that the 1,4 interactions
> are removed?
> If I used pdb2gmx to generate the topology file
> I allways get a [pairs] section. Do I have
> to delete this manually?

You'll have to add a pair definition for each 1-4 interaction 
that you want removed. If you used pdb2gmx, they should already 
be there, so I don't see that you would need to add or remove
anything manually. Simply changing dihedral type should work.


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
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