CCL: MMFF94 for H-Bonding and vdW-Bonding
- From: "T-Tsuru,,coral"
<t-tsuru,,coral.dti.ne.jp>
- Subject: CCL: MMFF94 for H-Bonding and vdW-Bonding
- Date: Tue, 14 Nov 2006 15:59:30 +0900
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