PM3 CRF problem

From: "Csonka Gabor" <csonka(-(at)-)iris.inc.bme.hu>
Subject: PM3 CRF problem
Date: Mon, 6 Nov 1995 11:41:55 +0000

 Wayne Huang wrote:
 This (the PM3 CRF problem) can be corrected by introducing a repulsive term
 between non-bonded
 hydrogens into the PM3 energy expression, which allows it rapidly approaches
 to zero with increasing H--H distance and becomes insignificant for
 distances greater than about 2 angstrom.
 Comments:
 This may solve the H-H problem, but i will not solve e.g. the O-H problem.
 One should introduce a different H CRF, which work correctly.
 Gabor
 --
 Gabor I. Csonka		        Budapest University of Technology
 FAX: (361) 463.36.42		Inorganic Chemistry Dept. Ch. Bldg
 csonka(-(at)-)iris.inc.bme.hu 		H-1111, Bp. Szent Gellert ter 4
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