Subject: Point charges in g98- do they work?

From: Dave Price <[email-masked]>
Date: Thu, 17 May 2001 09:58:07 -0100

Fellow Computational Chemists,
	I am trying out some stuff including point charges and, in
separate calculations, the ONIOM methodology.
First question-
	Do point charges work?  I have tried as a test putting a big
point charge at the end of a hydrogen molecule and see no polarisation
or asymmetry.  (this is using the line-

charge +5.0  0.000000   0.000000   2.0

after the cartesian description of the molecule and I also tried
adding
a 0 before charge as it was in one of the examples.)

Any help?

Secondly,
	Is there any way of including ones own vdW parameters in the UFF
part of the ONIOM implementation?  And turning bonding off?

	Thanks in advance.
		Cheers,
			Dave

-- 
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Dr. David W. Price MA CChem MRSC      Tel: +44 (0)118 9875123  extn
7415
Department of Chemistry,              Fax: +44 (0)118 9316331
University of Reading,                mailto:[email-masked]
Whiteknights, 
READING
RG6 6AD 
U.K.
 
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