From owner-chemistry@ccl.net Sat Aug 24 14:51:00 2013
From: "Willy Offermans Willy*Offermans.Rompen.nl" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: Getting short contact data for molecule built with Gaussview
Message-Id: <-49106-130824085928-25627-P0GL1OO8xxROfCAbCpILZA:server.ccl.net>
X-Original-From: Willy Offermans <Willy#%#Offermans.Rompen.nl>
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8
Date: Sat, 24 Aug 2013 14:59:17 +0200
MIME-Version: 1.0


Sent to CCL by: Willy Offermans [Willy^^Offermans.Rompen.nl]
Hello Adedapo,

Write a script to calculate all possible distances between the atoms in a
molecule and order the list by length. For an experienced person, it is
half an hour work, for the unexperienced a good lesson in programming.

On Fri, Aug 23, 2013 at 11:25:49AM +0200, Adedapo Adeyinka u11335132.:.tuks.co.za wrote:
> Dear All,
>                I want to determine the distances of all the short contacts
> in a molecule I built with Gaussview and saved as a mol2 file. Does anyone
> know how to get this information automatically using gaussview or mercury?
>  or is there any software that I can get for free to extract this data for
> me.
> I will be glad if anyone can help me out.
> 
> 
> Thanks
> 
> Adedapo.
> 
> -- 
> This message and attachments are subject to a disclaimer. Please refer to 
> http://www.it.up.ac.za/documentation/governance/disclaimer/ for full 
> details.

-- 
Met vriendelijke groeten,
With kind regards,
Mit freundlichen Gruessen,

Willy

*************************************
Dr. W.K. Offermans
CAT Fellow
CAT Catalytic Center
Institut für Technische und Makromolekulare Chemie
RWTH Aachen
Worringerweg 1, Raum 38C-150
D-52074 Aachen, Germany
Phone:  +49 241 80 28592
Fax:    +49 241 80 22593
Home:   +31 45 544 49 44
Mobile: +31 681 15 87 68
e-mail: Willy:Offermans.Rompen.nl
e-mail: Willy.Offermans:CatalyticCenter.RWTH-Aachen.de