dihedral terms for a parameter file

From: Basak Isin (isinbasak_at_yahoo.com)
Date: Sun Jul 25 2010 - 17:09:09 CDT

Hi.
I am preparing a parameter file for a ligand. I found all of the info about the
parameters of the ligand from a paper.

The table below lists the parameters for the dihedral angles of the ligand. They
don't tell anything about what "C"s are in the paper but from the rest of the
paper I can infer that they are Kchi's.

The dihedral terms table from the paper is:
Dihedral terms C1 C2 C3 C4
CPT NY CPT CA 0.0000 3.0000 0.0000 0.0000
CPT CPT NY CPT 0.0000 5.0000 0.0000 0.0000
CT3 NH2C CT3 HA 0.0000 0.0000 0.2300 0.0000
OE CA CA HP 0.0000 4.2000 0.0000 0.0000
OE CA CA CA 0.0000 3.1000 0.0000 0.0000
OE CA CPT CPT 0.0000 3.1000 0.0000 0.0000
HA CT2 OE CA 0.0000 0.0000 0.0910 0.0000
CT2 OE CA CA 0.0000 1.7866 0.0000 0.1368
CT2 OE CA CPT 0.0000 1.7866 0.0000 0.1368
CT1 CT2 OE CA 0.1096 0.0000 0.2672 0.0000
CT1 CT2 OE CPT 0.1096 0.0000 0.2672 0.0000
I would appreciate if somebody could tell me how to obtain the dihedral angle
section for this ligand (using the table above) in Charmm parameter file format
similar to one here:
atom types Kchi n (multiplicity) delta
CC S CT2 CT1 0.24 1 180

Thanks much in advance,
Basak

Basak Isin

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