AMBER:

From: Jiten <jiten.postech.ac.kr>
Date: Mon, 1 Mar 2004 23:04:17 +0900

TO amber Users,

I am wondering which of the hf/6-31G* or b3lyp/6-31G* derived RESP charges for organic molecules would be more suitable for using with ff02 (with polarization parameters in the energy terms)

Thanking you in anticipation,

Sincerely,

N. Jiten Singh
C/O Prof. Kwang S. Kim
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
Fax : 82-54-279-8137 (or +82-54-279-3399)
Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
Home Page : http://www.geocities.com/njs_19

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Received on Mon Mar 01 2004 - 14:53:00 PST
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