Reusing autogrid maps in autodock
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