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From: "Carsten Detering" <detering _-at-_)u.washington.edu>
To: <CHEMISTRY ^at^ ccl.net>
Subject: Autodock/gawk scripts dpf3gen, gpf3gen
Date: Sat, 5 Jan 2002 02:05:33 +0100
Message-ID: <LPBBJPADMBKNCHDFGLILGEJGCAAA.detering \\at// u.washington.edu>
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hello autodockers,

i am more or less new to that program and installed it only two months ago.
now when i tried to create a gpf or dpf file using the mkdpf3 or mkgpf3
files, i always get an error message like this:

____________________________________________________________________________
____

mkgpf3
Version 3.0.4
(C) 1999, Garrett Morris, TSRI.

Ligand = "campher.pdbq", Macromolecule = "2cpp.pdbqs".

Making "2cpp.gpf",  based on the atom types found in "campher.pdbq"

gawk: /accounts5/detering/AutoDock/dist305/share//gpf3gen.awk:1077: fatal:
cannot open file `campher.pdbq' for reading (No such file or directory)
Cannot open campher.pdbq: No such file or directory
Source line number 5
/gridcenter - Out of range
Cannot open xx02: No such file or directory
Completed making grid parameter file:  "2cpp.gpf"
____________________________________________________________________________
____

or this

____________________________________________________________________________
____
mkdpf3
(C) 1999, Garrett Morris, TSRI.

Ligand = "campher.pdbq", Macromolecule = "2cpp.pdbqs".

Making "campher.2cpp.dpf",  based on the atom types found in "campher.pdbq"

...Using "dpf3gen".

gawk: /accounts5/detering/AutoDock/dist305/share//dpf3gen.awk:1036: fatal:
cannot open file `campher.pdbq' for reading (No such file or directory)

Sorry, I could not create campher.2cpp.dpf
____________________________________________________________________________
____

____________________________________________________________________________
____
mkdpf3
(C) 1999, Garrett Morris, TSRI.

Ligand = "campher.pdbq", Macromolecule = "2cpp.pdbqs".

Making "campher.2cpp.dpf",  based on the atom types found in "campher.pdbq"

...Using "dpf3gen".

gawk: /accounts5/detering/AutoDock/dist305/share//dpf3gen.awk:1036: fatal:
cannot open file `campher.pdbq' for reading (No such file or directory)

Sorry, I could not create campher.2cpp.dpf
____________________________________________________________________________
____



the environment variable is set correctly, since other scripts work well.
even when i copy the two pdbq and pdbqs files in the share directory (i.e.
where the dpf3gen and gpf3gen files are located), the erro message occurs.
can anybody help me with that problem?


thanks a lot,

carsten detering



carsten detering, ph.d.
university of washington
seattle, wa 98195
detering- at -u.washington.edu