[gmx-users] Overriding atomtypes

[Nuno R. L. Ferreira]

Hi *

Just to be sure.
Usually, the solvent parameters are placed in a single .itp file.
If the C6 and C12 parameters are defined in the [atomtypes] field in this
.itp, the gromp warns that is going to override the atomtype.

This means, that the LJ parameters are coming from the solvent .itp, right?
And that all LJ combinations with other atoms (namely protein atoms) are
going to be performed with these values, spite the f.f. having already those
combinations in *nb.itp.  That's it?

Regards,
N.


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Nuno Ricardo Santos Loureiro da Silva Ferreira
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
3004-535 Coimbra - Portugal
Fax: +351 239 827703  - www.biolchem.qui.uc.pt
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