Subject: Molecular DYnamics using NVT Hoover

From: Naseem Ramsahye <[email-masked]>
Date: Wed, 26 Jun 2002 12:01:38 +0100

Dear All,

I would like to perform some molecular dynamics simulations on cation
and sorbate molecules in zeolites.  I intend to use the NVT ensemble 
with the Hoover thermostat.

Does anyone have any advice on the best values for the relaxation
constants that I should use in this case?

Any and all help will be gratefully received and appreciated.

Best Regards
Naseem

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Naseem A. Ramsahye
Research Student, DFRL
Royal Institution of Great Britain, 21 Albemarle Street, LONDON W1S 4BS
Tel: 020 7409 2992  
Email: [email-masked]     Website: http://www.ri.ac.uk/DFRL      
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