Dear all,
I am sorry for such an off topic question.
When running autodock4 with MGLtools 1.4.5, I met the following error
message:
./autodock4: Aborting...
./autodock4: Unsuccessful Completion.
./autodock4: ERROR: ./autodock4: ERROR: You must use "set_ga" to
allocate both Global Optimization object AND Local Optimization object.
Here is my running dpf file:
outlev 1 # diagnostic output level
intelec # calculate internal electrostatics
seed pid time # seeds for random generator
ligand_types C NA OA # atoms types in ligand
fld macro_h_corrected.maps.fld # grid_data_file
map macro_h_corrected.C.map # atom-specific affinity map
map macro_h_corrected.NA.map # atom-specific affinity map
map macro_h_corrected.OA.map # atom-specific affinity map
elecmap macro_h_corrected.e.map # electrostatics map
desolvmap macro_h_corrected.d.map # desolvation map
move sm.out.pdbqt # small molecule
about 11.4624 -1.5185 7.3246 # small molecule center
tran0 random # initial coordinates/A or random
quat0 random # initial quaternion
ndihe 6 # number of active torsions
dihe0 random # initial dihedrals (relative) or random
tstep 2.0 # translation step/A
qstep 50.0 # quaternion step/deg
dstep 50.0 # torsion step/deg
torsdof 8 0.274000 # torsional degrees of freedom and
coefficient
rmstol 2.0 # cluster_tolerance/A
extnrg 1000.0 # external grid energy
e0max 0.0 10000 # max initial energy; max number of retries
ga_pop_size 150 # number of individuals in population
ga_num_evals 2500000 # maximum number of energy evaluations
ga_num_generations 27000 # maximum number of generations
ga_elitism 1 # number of top individuals to survive to
next generation
ga_mutation_rate 0.02 # rate of gene mutation
ga_crossover_rate 0.8 # rate of crossover
ga_window_size 10 #
ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution
ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution
set_ga # set the above parameters for GA or LGA
compute_unbound_extended # compute extended ligand energy
do_global_only 50 # do this many GA runs
analysis # perform a ranked cluster analysis
Since I have alreay writen "set_ga" in my dpf files, I am confused by this
error.Is there anyone met the same error? And could you do me a favor to tell
me how to get this problem solved?
Thank you very much.
Cheers,
Zhiyong
