Can I get force field gradient using openbabel or pybel?
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.