Re: CCL:Reusing autogrid maps in autodock

[Xiao-Ping Zhang <zhang ^at^ server.biokemi.su.se>]

Dear Trevor,
 If you run autogrid for your ligands against one
 macromolecule separately, you will get different map files
 for different ligands. As I understand, the map files should
 be ligand specific, otherwise the program may not
 discriminate good and bad ligand.
 Sincerely,
 Xiao-Ping Zhang
 >
 > Hello,
 >
 > I am currently using autodock3 for a research project and have a
 > question regarding its relation to autogrid.  I have setup autodock to
 > automatically screen a large library of molecules by seting up the
 > parameter files for each ligand and then running autogrid3 and then
 > autodock3.  Since autogrid takes a significant period of time I was
 > wandering of it was possible to reuse the grid maps it generates for all
 > the runs.  The same macomolecule is used in each case and the size and
 > position of the grid is the same.  I know I would have to run autogrid
 > once so it would generate grid maps for all supported atom types but
 > would this work? The dpf file also mentions the maps.fld file which may
 > need to be created for each run.  Any help would be appreciated.  Thank
 > you.
 >
 > Trevor Kramer
 > Hampshire College
 >
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 --
 ******************************
 Xiao-Ping Zhang
 Department of Biochemistry
 Arrhenius Laboratories of Natural Sciences
 Stockholm Universities
 106 91 Stockholm
 Sweden
 Phone:	046-08-162472 /162582
 Fax:	046-08-153679
 e-mail:	zhang ^at^ biokemi.su.se