GIST (Grid Inhomogeneous Solvation Theory) post-processes an explicit-solvent MD trajectory to map solvation structure and thermodynamics (water density g_O/g_H, solute-water and water-water energies, translational/orientational entropies, dipole and order parameters) onto a user-defined 3D voxel grid; gistpp then post-processes those maps to integrate thermodynamics over regions of interest such as a ligand-defined binding pocket.