Re: AMBER: Re: using RESP

From: FyD <>
Date: Wed, 26 Sep 2007 08:14:58 +0200

Quoting Ilyas Yildirim <>:

>> Have you experience in using RESP?
>> I do not have any experince with this utility; I look around on amber
>> reflector bit I'm still very confused.
>> Do u have any good strating point?

Concerning RESP charge derivation, you can read the R.E.D. tutorial .
and in particular the "-I.2.1- The initial P2N file" section .
in the paragraph -8-, you get explanations about RESP and ESP procedures
- General information about charge fitting
- Remarks about atom names found in the first column of atom names in
a P2N file
- Limitations of the R.E.D. versions I and II and creation of the P2N
file format
- Justification of these atom naming rules

regards, Francois

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Received on Sun Sep 30 2007 - 06:07:03 PDT
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