Subject: Re: CCL:xyz->zmat->xyz

From: [email-masked]
Date: Mon, 28 Apr 2003 08:07:57 -0500

Matt,
As I recall from previous discussions on this topic, (see the CCL 
archives) there are very few programs that will do this, however, you can 
use MOPAC (most any version) to do a single point energy calc on your XYZ 
coordinates and you will get the Z-matrix in the output. Kludgy, but it 
works. The caveat is that you need to take care in building up your 
molecules. Always add new atoms to existing atoms to get proper torsions. 
For some structures you may have to re-number atoms to get what you want. 
Good luck!
regards,
Greg

----------------
Greg Durst
Computational chemistry
Eli Lilly & Co.
Indianapolis, IN  USA

Matt Challacombe <[email-masked]>
Sent by: Computational Chemistry List <[email-masked]>
04/27/2003 06:07 PM

        To:     [email-masked]
        cc: 
        Subject:        CCL:xyz->zmat->xyz

Hi,

Is there a simple program for converting from xyz to 
z-matrix and back?  I've spent quite a while examining 
different versions of babel, but none of them seem to 
work in this capacity...

Thx, Matt

-- 
Matt Challacombe 
Theoretical Division, Los Alamos 
http://www.t12.lanl.gov/~mchalla/ 

-= This is automatically added to each message by mailing script =-
[email-masked] -- To Everybody  | [email-masked] -- To 
Admins
Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: [email-masked]