AMBER Archive (2003)

Subject: Re: AMBER: Using NWCHEM for esp?

From: Peter Oelschlaeger (poe_at_caltech.edu)
Date: Fri Sep 05 2003 - 23:03:29 CDT

Hi Dave,

I want to use Spartan instead of Gaussian and asked the mailing list
about it. However, I did not get any response. Seems to be something
like a grey zone. I think people just got used to using Gaussian and
RESP. If you find out something, please let me know, though...

Good luck,

Peter

David E. Konerding DSD Staff wrote:

> Hello,
>
> I am interested in using NWCHEM, rather than MOPAC or GAUSSIAN, to do
> atom point charge derivations for a small molecule.
> From what I can tell in the NWCHEM manual, it may be possible to avoid
> running AMBER RESP or ANTECHAMBER and use NWCHEM
> directly:
>
> (from "Capabilities":
> "Electrostatic potential fit of atomic partial charges (CHELPG method
> with optional RESP restraints or charge constraints)")
>
> I wanted to check with the list to see if anybody has done this
> (there's nothing in the mailing list history that suggests anybody has)
> and whether the process was relatively successful.
>
> Dave
>
>
>
>
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> 

-- 
**************************************************
Peter Oelschlaeger, Ph.D.
Mayo lab, Division of Biology, Caltech
1200 E. California Blvd., mail code 114-96
Pasadena, CA 91125-9600

Phone: 	(626) 395-8085, Lab: (626) 395-6407
Fax:	(626) 440-7231
Email:	poe_at_caltech.edu
http://www.mayo.caltech.edu
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