DOCK very repulsive van der Waals energies

From: Irene Nobeli <nobeli "at@at" biochemistry.ucl.ac.uk>
Subject: DOCK very repulsive van der Waals energies
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
 nobeli "at@at" biochem.ucl.ac.uk
 0171-419 3890
 0171 504 2171
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