newanalysis.helpers.calcEnergyDouble

newanalysis.helpers.calcEnergyDouble(coor, charges1, apr, rfa, isolute, nmol, start, end)

energy = calcEnergyDouble(xyz, charges_1, charges_2, atoms_per_residue, residue_first_atom, resnum_solute, nmolecules,start_res,end_res)

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