newanalysis.helpers.calcEnergyAA

newanalysis.helpers.calcEnergyAA(coor, charges, apr, rfa, isolute, nmol)

energy = calcEnergyAA(xyz, charges, atoms_per_residue, residue_first_atom, resnum_solute, nmolecules)

Calculates the solvation energy of a solute in any solvent for a specific coordinate set.