Subject: CCL:GROMOS torsion angles

From: Frank Herrmann <[email-masked]>
Date: Mon, 21 Nov 1994 15:51:58 +0100

Hello,

The first and fourth atom are not used to determine the dihedral angle
type ( wildcards x and y in the parameter table ). There is only one
term for each rotatable bond that seems to summarize all dihedral
contributions. I think the dihedral angle value is determined by the
IUPAC definition of the dihedral ( I am not sure and haven't found a
hint in the manual )

IUPAC: 

\bibitem{iupac}IUPAC-IUB Commission on Biochemical Nomenclature.
                1969: {\em Abbreviations and Symbols for the Description of the
                Conformation of Polypeptide Chains. Tentative Rules.} in:
                Biochemistry, Volume 9, Number 18, September 1, 1970.

Hope this helps,

--------------------------------------------------
Frank Herrmann, Dept. of Molecular Biophysics 0810
German Cancer Research Center
Im Neuenheimer Feld 280, D-69120 Heidelberg
Tel: (49) 6221-422336, FAX: (49) 6221-422333
email: [email-masked]