Re: charmm and dihedral multiplicity

From: Vani Krishna (
Date: Fri Dec 17 2004 - 18:46:04 CST

> > Hello all,
> >
> > I am confused about dihedral multiplicity.
> >
> > It seems to be that the multiplicity value
> indicates that a number of
> > identical dihedrals exist and this is a time
> saving measure:

I may be wrong, but these are my thoughts regarding

In AMBER, the multiplicity is because of the reason
mentioned above. But that is not so in CHARMM. In
CHARMM, multiplicity refers to the number of minima
between 0 and 360 in the variation of energy-angle
plot for the torsional potential. this concept is
especially useful if the torsional potential is not
exactly sinusoidal, so each minima can be associated
with a different force constant (related to barrier)
and that would describe the torsional profile more

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