Subject: RE: File format conversion

From: noel.oboyle2/at/mail.dcu.ie
Date: Thu, 12 Jun 2003 09:27:46 +0100

Hello,
You don't say exactly what format your x-ray data is in. Babel (available
> from the web - get BabelWin also) can convert between many formats including
Gaussian. If your x-ray data is in .cif format (e.g. as found in the Cambridge
Crystallography Database) you will need to download Mercury from their website
at http://www.ccdc.cam.ac.uk/prods/mercury/index.html. This will open .cif
files and save them as .pdb (also known as .ent files), which may then be
converted using Babel.

Hope that helps,
Noel O'Boyle
Dublin City University

>
>Dear CCLers,
>            We are trying to do an optimization of the
>x-ray 
>Hydrogen positions of alanine (for example) and
>compare them to 
>Neutron Diffraction data using Gaussian98. However,
>the output 
>(Input Orientation or Standard Orientation) is not in
>the same 
>format (ie fractional or cartesian coordinates) as
>that of the 
>x-ray/neutron diffraction data.
>
>
>            In the calculation, some of the larger
>atoms (ie 
>Carbon and Nitrogen ) are frozen (ie not to be
>optimized) and we 
>do not want those coordinates to change. They are
>supposed to 
>remain invariant.
>
>            Is there any way to get the Gaussian
>output in 
>fractional/cartesian coordinates so as to compare with
>the input 
>file?
>
>Thank YOu
>
>Gurpreet Singh
>Project Assistant,
>National Chemical Laboratory,
>Pune,
>India
>
>
>
>
>
>-= This is automatically added to each message by mailing script =-
>To send e-mail to subscribers of CCL put the string CCL: on your Subject:
>line
>and send your message to:  CHEMISTRY/at/ccl.net
>
>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST/at/ccl.net
>
>HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs 
>
>If your mail is bouncing from CCL.NET domain send it to the maintainer:
>Jan Labanowski,  jkl/at/ccl.net (read about it on CCL Home Page)
>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
>
>
>
>
>