[MMTK] Building Force Fields under MMTK

khinsen at cea.fr khinsen at cea.fr
Sun Nov 20 19:56:09 CET 2005

On 20.11.2005, at 14:16, Gustavo Mercier wrote:

> It seems to me that the potential terms are defined per atom. For  
> the two examples in the Forcefield directory this is adequate. But  
> how do you do it when you need to specify a term that needs the  
> position of multiple particles (atoms)? I've browsed through the  
> code of MMTK and I'm getting lost in the hierarchy of many objects  
> and their relationships.

The examples cover two cases:

1) A force field term that depends on specific atoms. The harmonic  
restraint example depends on a single atom, but two or three can be  
handled in just the same way.

2) A force field term that acts on all atoms in the system: the  
electric field term.

I have yet to see a useful case that does not fit into either of  
these categories - could you please explain what you are trying to do?


PS: Of the built-in force fields, the simplest to analyze are the  
restraint terms and the deformation force field.
Konrad Hinsen
Laboratoire Leon Brillouin (CEA-CNRS), CEA Saclay,
91191 Gif-sur-Yvette Cedex, France
Tel.: +33-1 69 08 79 25
Fax: +33-1 69 08 82 61
E-Mail: khinsen at cea.fr

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