CDTK.Tools.MolecularMechanics module

class CDTK.Tools.MolecularMechanics.MolecularMechanics(**opts)[source]

Bases: object

…

mm_to_point_charge(qce='xmolecule', mode='electron')[source]: Returns point charge positions and charge values from atomic input in MM region

Modes:

electron - classical electron as point charge SPC - single point charge water model TIP4P/2005f TODO

update_grad_mm_mm()[source]: Gradient MM region -> MM region

update_grad_mm_qm()[source]: Gradient MM region -> QM region