From todd.ewing@camitro.com Wed Nov 24 16:59:32 1999 From: Todd Ewing Lone pairs in the mol2 file for grid input should be no problem, just make sure that the LP atom type exists in your vdw.defn file and that it has a non-zero but small radius and well-depth. Also make a molecular surface for the protein with no hydrogens or lone pairs using ms with MIDAS package or QCPE, and use that for sphgen input. Good luck! Todd