Computational alchemy

From: Aldo Jongejan <jongejan_at_chem.vu.nl>
Date: Tue 15 Oct 2002 12:52:12 +0200

Dear all,

I would like to look at the free energy of binding
by perturbing a small molecule into a bunch of
waters using GIBBS. The binding pattern offcourse
is changed as well, so how can I put that in my .off
file ?

It seems now that 'xleap' has problems loading my
off file, because of this.

Hope somebody can help,

aldo

-- 
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Aldo Jongejan
Molecular Modeling Group
Dept. of Pharmacochemistry
Free University of Amsterdam
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands
e-mail: jongejan_at_chem.vu.nl
tlf:    +31 (0)20 4447612
fax:    +31 (0)20 4447610
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Received on Tue Oct 15 2002 - 03:52:12 PDT