Hi,
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).
Berk
From: [email protected]
Date: Fri, 16 Apr 2010 12:20:11 +0200
To: [email protected]
Subject: [gmx-users] Dihedral potentials
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.
Cheers,
Flo
--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: [email protected]
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
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