TITLE: Contact Scoring

EXECUTABLES TESTED:  
	dock6

FUNCTIONS TESTED:
	Master Score Parameters
	Zou GB/SA Score Parameters
	
WALL CLOCK TIME:
	  secs

FILES USED:
	zou_gbsa1.dockin	#zou_gbsa scoring (single)
	zou_gbsa2.dockin	#zou_gbsa scoring at a distance(library)
	lig.mol2		#ligand structure file
	multi_lig.mol2		#multiple ligand structure file
	rec.mol2		#receptor structure file
	screen.in		#screening parameters for gbsa
	chem.defn		#chem parameter input file
	flex.defn		#flex atom definition file
	flex_drive.tbl		#flex torsional drive file
	vdw.defn		#vdw parameter file used to create grid

	../gbsa_grid_generation
		grid.nrg	#vdw values

	../nchemgrid_GB_grid_generation
		zou_grid.bmp	#bump grid
		zou_grid.sol	#gb solvation values

	../nchemgrid_SA_grid_generation
		zou_grid.sas	#solvent accessible surface area information
		zou_grid.sasmark#solvent accessible surface area flags

FILES GENERATED:
	XXX_scored.mol2		#best scoring pose from input file	

NOTE:  gbsa_grid_generation, nchemgrid_GB_grid_generation, and nchemgrid_SA_grid_generation
must be run first
