[gmx-users] Scaled 1-5 interactions

Borys Szefczyk szefczyk at mml.ch.pwr.wroc.pl
Sun Jun 7 19:05:00 CEST 2009

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.


                 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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