[MMTK] Potential Energy and Energy Gradients

vanitha at cs.wisc.edu vanitha at cs.wisc.edu
Thu Nov 17 21:11:20 CET 2005


Do any of you have sample code in Python that gets the potential energy
and the energy gradient for a given configuration (co-ordinates) of a
protein?
I'm having a really hard time wading through the Python/C API calls within
MMTK_minimization.c to figure this out!

Thanks in advance,

- Vanitha




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