Hi,
In my recent project I need to get the gradient of a force field
calculation, modify it somehow and carry on some regular geometry
optimization. I was wondering how should I get gradients?
I noticed that in the c++ code the OBForceField::GetGradient() function is
protected and that in the python package it is not generated by swig as an
attribute of the OBForceField class. I tried moving the definition of
GetGradient() in forcefield.h to the public section and recompile it, but
the recompiled python package still wouldn't let me use this function.
Thank you,
Xianghai
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