From owner-chemistry@ccl.net Tue Nov 14 02:05:01 2006
From: "T-Tsuru[-]coral t-tsuru[-]coral.dti.ne.jp" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: MMFF94 for H-Bonding and vdW-Bonding
Message-Id: <-33023-061114015939-21058-H2tDo0J4uG/vD7Wq03cdew],[server.ccl.net>
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Date: Tue, 14 Nov 2006 15:59:30 +0900
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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