zap_grid

• specify grid parameter
• manipulate grids
• save in Grasp format
• difference grids
• surface charge/energy

zap_atoms

• potentials at atoms
• without grid self-energy
• just solvent potentials
• solvent and internal coulombic

zap_solvation

• electrostatics and area
• lists of molecules

zap_focus

• iterative, nested calculations
• saving all atom potential
• saving final nested grid

zap_binding

• either full grid or focussed
• protein/ligand breakdown
• buried area
• shape complementarity
• Desolvation and Coulombic

zap_descriptors

• surface decomposition
• potential ranges
• patches

• shape descriptors
• charge
• solvation
• total areas

• numerical vs analytic
• electrostatic and surface area
• integration to Tinker

zap_pka

• calculation of
• ionizable-protein
• ionizable-ionizable

• protein charging/mending
• pKa/ titration via partition function
• Monte Carlo/exact
• A*

zap_salt & zap_tidor: to come.