On Mon, Feb 02, 2004, Carsten Detering wrote:
> *** Improper torsion parameters missing ***
> atom names: NB-C31-CA1-NA
> atom types: nb-c3-ca-n =pert=> nb-n3-ca-n
> Please add a dummy parameter of multiplicity 2
> for the pert types to your parameter set.
> - e.g. nb-n3-ca-n 0.0 0. 2.
> (This is because multiple torsional potentials may apply to a
> single torsion, and each is perturbed individually in gibbs.)
>
> How can I avoid this message, respectively how would I have to edit the
> frcmod file? I noticed that the format is
>
> n-ca-n3-DH 1 0.0 0. 2.
>
> but that the "1" is missing in the suggested dummy parameter.
You don't say what you tried, or what happened. There are examples of
frcmod files in $AMBERHOME/dat/leap/parm. The plastocyanin tutorial on the
web also has an example. Maybe these will help.
...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Thu Feb 05 2004 - 18:53:00 PST
