Subject: C source for dihedral angles

From: Rajarshi Guha <[email-masked]>
Date: Thu, 27 Jan 2000 10:49:25 +0530 (IST)

Hi,
  can anybody refer me to some C source code for calculating dihedral
angles.

TIA

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Rajarshi Guha                  | ...but there was no 
Dept Of Chemistry,             |                  one in it....!
IIT Kharagpur.                 | 
                               |                        RG
email: [email-masked] |
web  : www.psynet.net/jijog    |
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From: [email-masked]
Date: Thu, 27 Jan 2000 17:24:15 +0100

>   can anybody refer me to some C source code for calculating dihedral

Pick up the Molecular Modeling Toolkit source code at

   http://starship.python.net/crew/hinsen/MMTK/

or

   http://dirac.cnrs-orleans.fr/MMTK/

and look at the file Src/bonded.c. The routine
cosine_dihedral_evaluator() (at the end of the file) calculated
dihedral angles and Amber-style dihedral potential terms from atomic
positions. It OpenSource code, so you can freely use it in your own
projects.
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