Subject: how to derive reliable charge in AMSOL

From: Mao Xiang <[email-masked]>
Date: Sat, 10 Mar 2001 21:20:18 +0800

Hello all:
    I am using polaris from Dr. Warlsh to stduy the reaction in enzyme.
In this package, it need the atomic charge in the simulation. I think it
is better to derive them in AMSOL package, but there are many possible
ways to derive the charge in amsol using different keywords. So I wonder
if there are some suggestion about which keywords would give me some
reliable atomic charge. Thanks in advance.

Regards,
mao xiang

  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|  Xiang Mao                                                     |
|  Lab of Molecular Regulation for Microbial Secondary Metabolism |
|  Shanghai institute of Plant Physiology, Academia Sinica        |
|  300 Fenglin Road, Shanghai, China, 200032                      |
|  Tel: +86-21-64042090-4791                                      |
|  Fax: +86-21-64042385                                           |
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