[gmx-users] Dihedral potentials
x.periole at rug.nl
Fri Apr 16 15:05:05 CEST 2010
On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote:
> I have a question regarding the dihedral section in a topology
> file. If I define two parameters sets for the same dihedral, are the
> energies added up or is the first one replaced by the second one ?
> Unfortunately there is no sentence in the manual regarding this.
Depends if you define it in the topology file or in the parameter file.
In the topology file the sum would be used.
In the parameter file I would think only one would be used ... no idea
which but you could check this for a simple system and looking at
the tpr file using gmxdump.
> Florian Dommert
> Institute for Computational Physics
> University Stuttgart
> Pfaffenwaldring 27
> 70569 Stuttgart
> Phone: +49(0)711/685-6-3613
> Fax: +49-(0)711/685-6-3658
> EMail: dommert at icp.uni-stuttgart.de
> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
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