Subject: autodock, atom types

From: "Carsten Detering" <[email-masked]>
Date: Wed, 27 Feb 2002 18:29:26 +0100

Dear CCl'ers,

I am currently trying to add another atom type to AutoDock, n, to decide
between nitrogen as a hydrogen bond donor and nitrogen as an acceptor. Does
anyone of you have experience with that? I added this particular atom type,
n, to the dpf3gen.awk and gpf3gen.awk files, and everything works fine for
the latter. For the built .dpf file, autodock gives an errormessage
"ERROR: 7 atom types declared in "", S_line "C/.../autodock3: Aborting"
in my case the ligand has atom types CANOPHn.
Also, in the gpf3gen.awk file, it is said that PROTEIN_ATOMTYPES should be
set to the same string as ATOMTYPE in autogrid.h, but there is no such
variable ATOMTYPE in that library file.
I tried to change ATOMTYPE in autocomm.h and recompile the autodock
executable, but another error mesage occurs:
"writeStateOfPDBQ is undefined". I am using an SGI with IRIX 6.5.
Could anybody help me with this problem??
Thanks in advance,
with best regards,
Carsten

------------------------

Carsten Detering, Ph.D.
University of Washington
Seattle, WA 98195
email: [email-masked]