From owner-chemistry@ccl.net Tue Nov 14 02:05:01 2006 From: "T-Tsuru[-]coral t-tsuru[-]coral.dti.ne.jp" To: CCL Subject: CCL: MMFF94 for H-Bonding and vdW-Bonding Message-Id: <-33023-061114015939-21058-H2tDo0J4uG/vD7Wq03cdew],[server.ccl.net> X-Original-From: "T-Tsuru,,coral" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="Windows-1252"; reply-type=response Date: Tue, 14 Nov 2006 15:59:30 +0900 MIME-Version: 1.0 Sent to CCL by: "T-Tsuru+*+coral" [t-tsuru+*+coral.dti.ne.jp] Hello, CCLers. I'm a novice of Merck Molecular Force Field (MMFF94). I would especially like to know its structural accuracy for hydrogen bonding and van der Waals bonding (for example - comparing with MP2/6-31(d) optimization.) I think one Halgren's paper describes van der Waals bond: "Merck Molecular Force Field. II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions," J. Comp. Chem. 17, 520-552. But I don't know other papers. If you know the papers which include those descriptions, please recommend to me. Sincerely yours, ---------------------------------------------------- Telkuni Tsuru t-tsuru##coral.dti.ne.jp Bunshi Gijyutu