Subject: Cerius-2 and Vibrational Calculations?

From: Dave <[email-masked]>
Date: Fri, 9 Sep 1994 11:26:43 GMT

I was just wondering if anyone out there could help with a question 
regarding the capabilities of the MSI Cerius-2 package.

I have been using the MSI package POLYGRAF PROFESSIONAL with 
the VIBRATE module to carry out normal mode calculations on organic 
systems. 

Our apparently POLYGRAF will be discontinued as an individual 
product lin the near future and thus we have elected to transfer our 
work to the Cerius-2 package which has had the POLYGRAF 
capabilities incorporated in the form of the CERIUS POLYMER 
WORKBENCH.

This suite of tools seems to cover all of the basic POLYGRAF 
operations and provides an interface to MOPAC. However, I do not 
seem to be able to find a module to handle the normal modes 
calculations and spectral visualisation that we carried out with the old 
POLYGRAF VIBRATE tool.

Does anyone out there know of a CERIUS module that can be used for
IR spectral simulation via normal modes calculations? Does the 
CERIUS MOPAC interface incorporate means of visualising the 
MOPAC vibrational force constant data or is it more of a means of 
simplifying the task of running conformational plots etc.?

I would welcome any comments and advice that you can provide me 
with.

I can be contacted my mail at [email-masked]

Thanks in advance

David Tilbrook 
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David Tilbrook              *   Tel: 44 483 300 800 x 2632
Polymer Group,              *                       x 2617
Chemistry Department,       *
University of Surrey,       *   Fax: 44 483 300 803
Guildford, Surrey, GU2 5XH  *
U.K.                        *
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