On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote:
Hello,
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.
XAvier
Cheers,
Flo
--
Florian Dommert
Dipl.-Phys.
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: [email protected]
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
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