newanalysis.helpers.calcEnergyAASep

newanalysis.helpers.calcEnergyAASep(xyz, charges, atoms_per_residue, residue_first_atom, ds, isolute, nmolecules, cat_first, cat_last, an_first, an_last, octants=None)

Calculates the solvation energy of a solute in an ionic liquid for a given frame.

The data is returned in three decompositions:

-) Voronoi shell-resolved

-) x/y/z axis-resolved

-) octant-resolved for the first shell

Example:

energy, energy_xyz, energy_octant = calcEnergyAA(xyz, charges, atoms_per_residue, residue_first_atom, ds, octants, isolute, nmolecules, cat_first, cat_last, an_first, an_last, octants=None)