AMBER Archive (2007)

Subject: Re: AMBER: dihedrals

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Tue Oct 02 2007 - 01:36:30 CDT

Quoting Ed Pate <pate_at_math.wsu.edu>:

> I am trying to model a spectroscopic probe using parm99. Looking at
> the dihedral parameters, there is one set of parameters for the atoms
> X-C-CT-X and three additional for HC-CT-C-O, both of which seem to fit
> my molecule. What rule does Amber follow for multiple possible entries?

I think first specific dihedral (such as HC-CT-C-O) if available, and
then the generic one (such as X-C-CT-X) are used.

regards, Francois

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