Subject: CCL: Force field for amino acids/crystal morphology

From: Michael Brunsteiner <[email-masked]>
Date: Wed, 26 Jul 2000 13:16:38 +0100

Dear all,

* i'm calculating some crystal morphologies of small
organic molecules. As force field i used the one by
Lifson and Hager. Since this set of parameters is rather
old I wonder, whether there'd be another, more recently 
developed (and possibly more accurate) and preferably
non-commercial set of LJ-parameters and partial charges ...

* is anyone aware of recent developements of new
methods/algorithms for crystal morphology prediction ??

thanx for any hints!
cheers
mic

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Writing software is more fun than working.
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Michael Brunsteiner
Centre for Theoretical and Computational Chemistry
University College London
20 Gordon Street, London WC1H 0AJ,  U.K.
mailto:[email-masked]
http://www.unet.univie.ac.at/~a8805193
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