Subject: AutoDock Tools+charges

From: Michele Porro <[email-masked]>
Date: Fri, 24 Jan 2003 15:42:35 +0100

Dear CCL, i'm an "Autodock beginner" and i have the two following questions:

1) By reading my macromolecule in AutoDock Tools i become the message "not
integral charge on residue..." what does it mean and which charges are
suitable for working with Autodock? Does ADT accept only formal charges?

2) My macromolecule contains Ca2+, i set Ca2+ = M but i'm still looking
for good Ca2+ parameters, have anyone of you good suggestion?
How do i correct edit the "Ca-line" in my pdb-file?

I'll summarize.
Thank you all in advance
Have a nice weekend
bye mike

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Michele Porro
Institute of Molecular Pharmacy
Pharmacenter
University of Basel
Klingelbergstrasse 50
CH-4056 Basel

Phone : +41 61 267 15 63
FAX   : +41 61 267 15 52
e-mail: [email-masked]

http://www.pharma.unibas.ch
http://www.pharmacenter.ch
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