================= 97/03/27 =================== "Dr. Heinz Schiffer" Subject: CCL:DFT vs. HF (Vib.Freq.) joubert@ext.jussieu.fr (Laurent Joubert) Subject: CCL:Molnff 2.0 Subject: CCL:Summary of the coordinates of Ru(bpy)23+ Yun Tang Subject: CCL:How to prevent protein moving during dynamics? jtgolab@amoco.com (Joe Golab) Subject: CCL:IRIX 6.2+ and MSC's XMOL antonio@linus.qui.ub.es (Antonio Buljan) Subject: CCL:analytical gradient dsmith@CTCnet.Net (Douglas A. Smith Ph.D.) Subject: CCL:DFT vs. HF (Vib. Freq.) "Dr. Rudolf Herrmann" Subject: CCL:Summary:Experiences with Q-Chem? "Andrew Dalke" Subject: CCL:IRIX 6.2+ and MSC's XMOL "Jason Lye" Subject: CCL:ZINDO Energy Units takasima@indy.mol.taisho.co.jp (Hajime Takashima) Subject: CCL:Summary: large scale SCF calculation "Val Kulkov" Subject: CCL:On pKa data and prediction Alexandre Hocquet Subject: CCL:A question about MM3 and IR calculations