Subject: Question about RESP

From: William Wei <[email-masked]>
Date: Thu, 15 Nov 2001 11:22:20 -0500

Hi, Dear colleagues,

I met some problems while I fitted ESP using Amber package - RESP.
About the input file of RESP program, I noticed that in the samples'
input file the ivary sometimes was put the value -1. But in the manual I
can not find the explanation for that. Could anyone help me to
understand it? Thanks.

Another problem with me is about the input file of ESP's and
coordinates. It seems that the input data is the ESP of all the points
in the molecule volume. is that right? Does anyone use spartan? How can
I get the file or data of ESP in any point from spartan? Any help and
clues is very help to me and I appreciate for it.

Regards.

William.

--
William Wei                    Tel: 1-416-946-7551 (Lab.)
Faculty of Pharmacy            Fax: 1-416-978-8511
19 Russell Street              Email: [email-masked]
Toronto, ON. M5S 2S2, Canada          [email-masked]

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From: Wibke Sudholt <[email-masked]>
Date: Thu, 15 Nov 2001 13:07:23 -0800

Hello,

I do not know Amber and the newest version of Spartan, but maybe you can
use the Spartan interface to Gaussian or Gaussian itself to create such an
ESP file (see http://www.gaussian.com/keyword.htm, keywords cube and prop).
Hopefully, this helps!

Best regards,

Wibke Sudholt
University of California, San Diego
[email-masked]