Fixed solvent accessible surface calculation to match the definition of Klamt. Generate vertices with Rcosmo+Rsolve, then select unique vertices, the move each vertex back towards atom center by rsolv, so taht teh atom-cavity distance is just Rcosmo. Test case of user, Cl-, gives solvation energies in line with other codes.
Fixed solvent accessible surface calculation to match the definition of Klamt. Generate vertices with Rcosmo+Rsolve, then select unique vertices, the move each vertex back towards atom center by rsolv, so taht teh atom-cavity distance is just Rcosmo. Test case of user, Cl-, gives solvation energies in line with other codes.




rangsimanketkaew/NWChem