Subject: RE: NMR structure determination software

From: "Wayne Steinmetz" <WES04747~at~pomona.edu>
Date: Thu, 9 Jun 2005 17:47:17 -0700

Simple, cost effective, and useful.  Meeting all criteria is a  tall
order.  For years I have used SYBYL.  However, the current version of
Spartan contains many of the tools that one needs for a structure
determination from NMR constraints.  Warren Hehre plans to add more
features to the next version.  Therefore, I would recommend Spartan.

Wayne E. Steinmetz

Carnegie Professor of Chemistry

Woodbadge Course Director

Chemistry Department

Pomona College

645 North College Avenue

Claremont, California 91711-6338

USA

phone: 1-909-621-8447

FAX: 1-909-707-7726

Email: wsteinmetz~at~pomona.edu

WWW: pages.pomona.edu/~wsteinmetz

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request~at~ccl.net] On
Behalf Of Axel Mathieu
Sent: Thursday, June 09, 2005 10:15 AM
To: chemistry~at~ccl.net
Subject: CCL:NMR structure determination software

Greetings CCL'ers:

I was wondering if any of you were willing to share your expert opinion
on the type of minimal and hopefully rather inexpensive software set-up
needed to solve NMR solution structures (including visualization). I'm
currently using MOE which I really like for all my modeling needs but it
really has too many bells and whistles for just the NMR structure
determination that we want to accomplish now.

I do understand that there exist many algorithms to solve NMR structures
- many of which are "free" to non-profit organizations - and I do not
want to embark on a discussion of how and which software is better. I
simple want to see if there is a @simple@ cost-effective NMR structure
determination set-up for commercial organizations.

If any of you offer such solutions, please do not hesitate to contact me
as I am interested.

Again many thanks to the community for the immense help,

APM

---

From: "Flaig, R \(Ralf\)" <ralf.flaig :: diamond.ac.uk>
Date: Fri, 10 Jun 2005 10:26:14 +0100

Have a look at the crystallography & NMR system.
 
http://cns.csb.yale.edu/v1.1/

Hope this helps,
Ralf

	-----Original Message-----
	From: Computational Chemistry List
[mailto:chemistry-request :: ccl.net] On Behalf Of Wayne Steinmetz
	Sent: 10 June 2005 01:47
	To: chemistry :: ccl.net
	Subject: CCL:NMR structure determination software

	Simple, cost effective, and useful.  Meeting all criteria is a
tall order.  For years I have used SYBYL.  However, the current version
of Spartan contains many of the tools that one needs for a structure
determination from NMR constraints.  Warren Hehre plans to add more
features to the next version.  Therefore, I would recommend Spartan.

	Wayne E. Steinmetz

	Chemistry Department

	Pomona College

	645 North College Avenue

	USA

	phone: 1-909-621-8447

	FAX: 1-909-707-7726

	Email: wsteinmetz :: pomona.edu

	-----Original Message-----
	From: Computational Chemistry List
[mailto:chemistry-request :: ccl.net] On Behalf Of Axel Mathieu
	Sent: Thursday, June 09, 2005 10:15 AM
	To: chemistry :: ccl.net
	Subject: CCL:NMR structure determination software

	Greetings CCL'ers:

	I was wondering if any of you were willing to share your expert
opinion on the type of minimal and hopefully rather inexpensive software
set-up needed to solve NMR solution structures (including
visualization). I'm currently using MOE which I really like for all my
modeling needs but it really has too many bells and whistles for just
the NMR structure determination that we want to accomplish now.

	I do understand that there exist many algorithms to solve NMR
structures - many of which are "free" to non-profit organizations - and
I do not want to embark on a discussion of how and which software is
better. I simple want to see if there is a @simple@ cost-effective NMR
structure determination set-up for commercial organizations.

	If any of you offer such solutions, please do not hesitate to
contact me as I am interested.

	APM