Quoting Ilyas Yildirim <yildirim.pas.rochester.edu>:
>> 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 .
http://q4md-forcefieldtools.org/Tutorial/
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
and in particular the "-I.2.1- The initial P2N file" section .
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#3
in the paragraph -8-, you get explanations about RESP and ESP procedures
with:
- 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
