Subject: partial derivatives of energy vs. internal co-ordinates

From: [email-masked] (Frank Eisenmenger)
Date: Thu, 18 May 1995 11:31:12 +0200 (MET)

Acorrding to I. Baskins question:

Dorogoi Igor,

	the references you should read are:

1) T. Noguti & N.Go J.Phys.Soc. (Japan) v52,3685-3690(1984)
2) H. Abe,W.Braun,T.Noguti,N.Go Computat. Chem. v8,239-247 (1984)

3) Mazur A.K.,Abagyan R.A. J. Biomolecular Struct. & Dynamics v6,815-832
    (1989) - includes theory of references (1,2)

you may be interested also in:

R. Lavery,H.Sklenar,K.Zakrzewska,B.Pullman J. Biom.Struct.Dyn. v3,989-1014
(1986) - uses atomic forces (ie. gradient of pontentials) instead of just
derivatives, which is necessary for angle-dependent hydrogen bonds

Good luck,

Frank Eisenmenger
 
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