Subject: PM3 CRF problem

From: "Csonka Gabor" <[email-masked]>
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
[email-masked] 		H-1111, Bp. Szent Gellert ter 4
http://www.fsz.bme.hu/bme/chemical/csonka.html