Subject: Partial derivatives of internal coordinates

From: "Igor Baskin" <[email-masked]>
Date: Wed, 17 May 1995 10:09:01 +0400 (MSD)

Dear CCLers,

I look for mathematical expressions (or a source code) for
calculating the partial derivatives of internal molecular
coordinates, such as valence and torsion angles, or their
cosines, with respect to Cartesian coordinates of atoms.
Such relations are widely used in MM and MD programs.

Thank you in advance.

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Dr. Igor I. Baskin               !  e-mail: [email-masked]
Institute of Organic Chemistry & !  phone : 7-095-939-3557
Chemistry Department,            !  FAX   : 7-095-939-0290
Moscow State University,         !
Moscow, Russia                   !
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