[gmx-users] Still force field issues: dihedral angle parameters

Berk Hess gmx3 at hotmail.com
Wed Apr 3 15:44:22 CEST 2002

The huge topology table in the paper manual gives all units
of all forcefield parameters. In the 3.1 manual this is on
pages 94 and 95. The table also specifies on which two atoms
the dihedral parameters depend. For proper and RB dihedrals
these are the inner two. This is because the effect of the
outer two atoms should be incorporated in the pair (1-4)

The dihedral type does not imply 1-4 exclusions. The exclusions
are defined on the moleculetype line in the molecule definition.


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