types	CNOH			# atom type names
fld	crudock_maps.fld	# grid data file
map	crudock_C.map		# C-atomic affinity map
map	crudock_N.map		# N-atomic affinity map
map	crudock_O.map		# O-atomic affinity map
map	crudock_H.map		# H-atomic affinity map
map     cruzdok_Cl.map          # Cl-atomic affinity map
map	crudock_e.map		# electrostatics map

move	lig.pdbq		# small molecule
about	-19.417 1.401 -4.988	# small molecule center
tran0	random			# initial coordinates/A
quat0	random			# initial quaternion:unit-vector(qx,qy,qz);angle/deg(qw)
ndihe	12                      # number of dihedral angles to rotate
dihe0	random                  # randomize dihedral angles
tstep	0.05			# translation step/A
qstep	1.			# quaternion step/deg
dstep	1.			# torsion step/deg
trnrf	1.			# trans reduction factor/per cycle
quarf	1.			# quat reduction factor/per cycle
dihrf	1.			# tors reduction factor/per cycle

intnbp	1272653.000  1127.684  12  6 	# C-C parameters/Cn,Cm,n,m
intnbp	 610155.100   783.345  12  6 	# C-N parameters/Cn,Cm,n,m
intnbp	 588883.800   633.754  12  6 	# C-O parameters/Cn,Cm,n,m
intnbp	  88604.240   226.910  12  6 	# C-H parameters/Cn,Cm,n,m
intnbp   438950.663   470.175  12  6    # C-Cl parameters/Cn,Cm,n,m
intnbp	 266862.200   546.765  12  6    # N-N parameters/Cn,Cm,n,m
intnbp	 249961.400   445.918  12  6 	# N-O parameters/Cn,Cm,n,m
intnbp	  39093.660   155.983  12  6 	# N-H parameters/Cn,Cm,n,m
intnbp   469549.757   491.524  12  6    # N-Cl parameters/Cn,Cm,n,m
intnbp	 230584.400   368.677  12  6 	# O-O parameters/Cn,Cm,n,m
intnbp	  38919.640   124.049  12  6 	# O-H parameters/Cn,Cm,n,m
intnbp   162916.727   312.960  12  6    # O-Cl parameters/Cn,Cm,n,m
intnbp	   1908.578    46.738  12  6 	# H-H parameters/Cn,Cm,n,m
intnbp    26293.961   80.3331  12  6    # H-Cl parameters/Cn,Cm,n,m
intnbp   320959.394   325.036  12  6    # Cl-Cl parameters/Cn,Cm,n,m


rt0	500.		# initial RT
rtrf	0.99		# RT reduction factor/per cycle

runs	1		# number of runs
cycles	550		# cycles
accs    80000		# steps accepted
rejs	80000		# steps rejected
select	m		# minimum or last

outlev	2		# diagnostic output level

rmstol	2.0		# cluster tolerance/A

trjfrq	0		# trajectory frequency
trjbeg	1		# start trj output at cycle
trjend	50		# end trj output at cycle
trjout	lig.trj		# trajectory file
trjsel	E		# A=acc only;E=either acc or rej

extnrg	1000.		# external grid energy