RDkit Discussion Group, I am aware of RDkit scripts that use the MMFF force field to minimize smallmolecules. Has anyone written RDkit code to perform molecular dynamics (MD) of small molecules or protein-ligand complexes using only RDkit and existingRDkit force fields. I am aware of a number of other programs to perform MD, but I am specifically interested in RDkit/Python only codes at present i.e., no other dependencies. If anyone has any code, even if preliminary, that calculates the potential energies, forces, velocities, accelerations, etc to propagate the motions of the atoms, and is willing to share that would be much appreciated. Regards, Jim Metz
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