AMBER Archive (2006)

Subject: RE: AMBER: loading torsion parameters

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Jul 31 2006 - 15:25:08 CDT

Dear Nithin,

> CC-NB-ZNA-SH -2.82 0.00 2.0
> CR-NB-ZNA-SH -2.82 0.00 2.0
> SH-ZNA-SH-CT -0.03 0.00 2.0

You need to include the 'divisor' for the dihedral terms. In your case these
are all unique dihedrals (I.e. don't include degenerate systems such as
methyl groups) and so a value of 1 is fine. I.e.

CC-NB-ZNA-SH 1 -2.82 0.00 2.0

All the best
Ross

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|\oss Walker

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