Dear Xplor-NIH users, I would like to implement a new potential using the PyPot base class. Sorry if this is obvious, but could you explain in a little more details what calcEnergyAndDerivList should be doing: the derivative with respect to each atom coordinate?? Actually is it possible to somehow skip the derivative definition and use some default rather, because the potential I consider implementing is complicated?
best regards, Jakob -- Jakob Toudahl Nielsen, post doc Laboratory for Biomolecular NMR Spectroscopy inSPIN, Center for Insoluble Protein Structures Department of Chemistry, University of Aarhus Langelandsgade 140, DK-8000 Aarhus C, Denmark Phone: +458942 5528 or +452993 8502 (cell)
