[MMTK] Building Force Fields under MMTK

Gustavo Mercier gamercier at yahoo.com
Sun Nov 20 14:16:41 CET 2005


Hi!
   
  I am interested in building a simple fully harmonic force field under MMTK. The purpose is two fold: 1) Learn how to build force fields under MMTK ; and 2) Assit me with the development of other software.
   
  I've seen the example under the Forcefield directory (MMTK-2.5.9), but remain a bit confused. I am starting simple by looking at the python example of the harmonic potential.
   
  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.
   
  Any one can shed some light on how to build a potential term that depends in the position of multiple atoms and done within the MMTK scheme?
   
  Thanks for your help!
  Gustavo Mercier, Jr MD,PhD
  gamercier at yahoo.com
  gustavom at baylorhealth.edu
   


--
Gustavo A. Mercier, Jr. MD,PhD
Baylor University Medical Center
Radiology
American Radiology Associates
712 N. Washington, Suite 101
Dallas, TX 75246
214-826-8822
214-826-9792 fax
gamercier at yahoo.com 
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