On Oct 13, 2004, at 14:40, Gabriel PAËS wrote:
Is it possible to make some basic molecular mechanics calculations in
PyMOL, in fact I would like to measure the binding energy between a
protein and various ligands?
Not with just PyMOL, as far as I know. However, you can use the MMTK
release with PyMOL interface that I recently announced here to write
PyMOL scripts and plugins that calculate energies and do other
molecular mechanics operations.
Konrad.
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Konrad Hinsen
Laboratoire Léon Brillouin, CEA Saclay,
91191 Gif-sur-Yvette Cedex, France
Tel.: +33-1 69 08 79 25
Fax: +33-1 69 08 82 61
E-Mail: hin...@llb.saclay.cea.fr
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