newanalysis.helpers.calcEnergyAtomicVoro

newanalysis.helpers.calcEnergyAtomicVoro(coor, charges, apr, rfa, isolute, nmol, ds, maxshell)

energy = calcEnergyAtomic(xyz, charges, atoms_per_residue, residue_first_atom, resnum_solute, nmolecules, delaunay_shell)

Calculates the atom+shell-resolved solvation energy of a solute in any solvent for a specific coordinate set.