[ghemical-devel] energy interface

[Joerg K. Wegner]

Hello,

i'm interested in using the MM abilities through a C interface.

I want three methods:

setModel(float atoms *,int numAtoms, float bonds *, int numBonds)
doEnergy()
getModel(float atoms &,float bonds &)
??? getSetup();
changeSetupParam(???);

Has anybody these things already implemented and can give me the example 
code.
The setup of the energy calculation method (plain energy or trying 
gradient descent, ...) would be also helpfull.
Is there more documentation for the setup class and the model class 
available ?

Regards, Joerg

-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
E-Mail: mailto:wegnerj@informatik.uni-tuebingen.de
WWW:    http://www-ra.informatik.uni-tuebingen.de