[gmx-users] Multiplicity of a dihedral

Mark Abraham mark.j.abraham at gmail.com
Wed Jan 30 18:07:20 CET 2013

On Wed, Jan 30, 2013 at 2:17 PM, Jong Wha Lee <jongwha12 at postech.ac.kr>wrote:

> Hello,
> How is the multiplicity of a dihedral determined? I know that it is related
> to the number of minima, but then how could we determine the number of
> minima? Is it with chemical intuition or with QM calculations?

Usually with intuition and whatever makes the model fit the
parameterization observables.

My molecule has several rings, which makes it not possible to calculate
> energetics when changing dihedral angles(the ring breaks). In this case,
> can
> I isolate just the four atoms (and hydrogens) and calculate energetics?

What are you trying to observe?


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