newanalysis.helpers.calcEnergyAtomic

newanalysis.helpers.calcEnergyAtomic(coor, charges, apr, rfa, isolute, nmol, exclude_begin=-1, exclude_end=-1)

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

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