On Sun, Jun 07, 2009 at 05:35:14PM +0200, Florian Dommert wrote:
> Glad to hear the my help works. Setting the LJ parameters zero for the
> should avoid a further contribution of the LJ part from the defined 1-5
> IA, since they are already present in the nonbonded part of the
> interaction types. Accoring to Chapter 5.3.4 of the manual, the [ pairs ]
> directive allows to add further nonbonded energy terms within a molecule.
> This is exactly the goal we want to achieve ;)
Ah, yes. You are right :-) I think, I've got finally the hang of all
these parameters.
Borys
--
REQUIMTE, & Molecular Modelling & Quantum Chemistry Group,
Department of Chemistry, & Institute of Physical & Theoretical Chemistry,
Faculty of Science, & Wroclaw University of Technology
University of Porto & http://ichfit.ch.pwr.wroc.pl/people/szefczyk
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