From chemistry-request@server.ccl.net Mon Sep 11 18:33:44 2000 Received: from stout.hampshire.edu (stout.hampshire.edu [192.33.12.80]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA00336 for ; Mon, 11 Sep 2000 18:33:44 -0400 Received: from marbles.dhcp.hampshire.edu (dhcppcc250.hampshire.edu [172.20.26.250]) by stout.hampshire.edu (8.9.3+Sun/8.9.1) with SMTP id SAA20645 for ; Mon, 11 Sep 2000 18:27:40 -0400 (EDT) To: chemistry@ccl.net Subject: Reusing autogrid maps in autodock From: "Trevor Kramer" Reply-To: tkramer@hampshire.edu Date: Mon, 11 Sep 2000 18:31:53 -0400 Content-Type: text/plain; charset="ISO-8859-1" Message-ID: <968711513_PM_BeOS.tkramer@hampshire.edu> MIME-Version: 1.0 X-Mailer: Postmaster 1.1.1 for BeOS 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