[MMTK] shake

hinsen at llb.saclay.cea.fr hinsen at llb.saclay.cea.fr
Thu Nov 4 09:45:41 CET 2004


On 04.11.2004, at 02:35, Patrick Fleming wrote:

> How does one specify distance restraints during MD to implement the  
> equivalent of SHAKE for water?

For everything:

	universe.setBondConstraints()

For one molecule:

	molecule.setBondConstraints()

For anything in between, use a collection object to group the molecules.

Since water is defined with an H-H-bond, this will keep water molecules  
completely rigid.

Konrad.
--
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Konrad Hinsen
Laboratoire Leon 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: hinsen at llb.saclay.cea.fr
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