Re: Calculating parameters.

From: Jan Saam (
Date: Sat May 15 2004 - 10:32:36 CDT

Hi Ivan,

A good reference is the following paper:

Peter Pulay et al. (1979)
Systematic ab initio gradient calculation of molecular geometries, force
constants and dipole moment derivatives. JACS 101(10), page 2550
The paper old but online, so you can download it.

Also there is some more practical info in the "Summer School 2003"
Material from the TCB Group:
Take a look at "Quantum Chemistry of Proteins" and
"Parameters for Classical Force Fields".

Hope that helps,

Jan Saam
Institute for Biochemistry
Charite Berlin
Monbijoustr. 2
10117 Berlin

+49 30 450-528-449

On Fri, 2004-05-14 at 20:29, wrote:
> Hello All,
> Would it be possible to calculate force field parameters for a novel structure
> from ab initio calculations found in the literature?
> Is there a good resource describing the procedure?
> Any help would be much appreciated.
> Sincerely, Ivan.

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