[gmx-users] Dihedral potentials

Berk Hess gmx3 at hotmail.com
Fri Apr 16 15:27:45 CEST 2010


In the dihedraltypes section (or any types section), redefining parameters
for the same atom types generates a warning (saying it will use the last)
and halts grompp, unless you use the -maxwarn option.
For CHARMM there will be an exception to this rule in the next release.

But I guess you don't mean defining parameters, but interactions
in the [ dihedrals ] section. Any interactions listed there are added.
If you add an interaction twice, you get double the potential
(without warning).


From: dommert at icp.uni-stuttgart.de
Date: Fri, 16 Apr 2010 12:20:11 +0200
To: gmx-users at gromacs.org
Subject: [gmx-users] Dihedral potentials

 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.

--Florian DommertDipl.-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: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

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