Subject: DOCK very repulsive van der Waals energies

From: Irene Nobeli <[email-masked]>
Date: Wed, 15 Mar 2000 13:28:13 +0000 ("GMT)

Dear CCLers,

Has anyone, working with DOCK4.0, encountered the problem that it is
sometimes necessary to scale down the van der Waals contribution to the
intermolecular energy, to get reasonable results? Is this mainly a problem
of short distances between non-polar hydrogens and other atoms, and is
there a way I can trace it?

My other problem is that I remember reading about this scaling factor  in
a paper, which unfortunately I lost, and I have no information anymore on
the authors, journal or title! If anyone knows what I'm talking about and
has the reference I would appreciate it, if they could forward it to me.

Many thanks in advance

Irilenia

------------------------------------------------
Irene (Irilenia) Nobeli
Biomolecular Structure and Modelling Unit
Department of Biochemistry and Molecular Biology
University College London
Darwin Building
Gower Street
London
WC1E 6BT

[email-masked]
0171-419 3890
0171 504 2171

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