Hi charles and co can i ask a few technical questions
1.how do you write mixed python c /fortran based potentials using pypot? Specifically I wanted to use c for calculating energies and derivatives but python for all other set-up house keeping etc Can I just set calcEnergy, calcEnergyAndDerivs to be c functions in the normal manner used by python? is this the most efficient way to do it? 2. how can I access the non bonded list from c or fortran and from python? 3. in PyPot based potentials is calcEnergy guaranteed to be called before calcEnergyAndDerivs as shown in the example you give in the documentation regards gary
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