Subject: CCL: THF potentials

From: Ricardo Mancera <[email-masked]>
Date: Wed, 23 Aug 2000 14:17:46 +0100 (BST)

Dear CCLers,

Does anybody have any references, pointers, suggestions, experience, etc. 
on intermolecular potentials for liquid tetrahydrofuran (THF) for MD/MC
simulations? 

As far as I can see, AMBER (Kollman), OPLS (Jorgensen) and CVFF could be
used.  Are there any other potentials out there, maybe specifically
designed for calculating thermodynamic/structural properties of liquid
THF?

Thanks in advance for your help.

Ricardo.

*******************************
Ricardo L. Mancera, M.A., Ph.D.

Research Fellow 
Wolfson College 
Cambridge CB3 9BB 
United Kingdom 
 
Tel:  +44 (1223) 331983 
Fax:  +44 (1223) 331740 
E-mail:  [email-masked]