Dock Perform a docking simultion. Energy Computes the energy of a given molecule. Multifit Fits two molecules together with energy minimisation. Superimpose An alternate method of fitting. Can also fit on electrostatic fields.
Charges Calculates atom-centred charges using a variety of algorithms.
Calculates the magnitude and direction of a molecular dipole. Force field parameters Add,view, or modify parameters. Specifies bounds for distance geometry simulations. Distance Geometry Uses distance geometry to do a conformational search or docking. Molecular mechanics Minimisation using the MM2 force field.