[ccp4bb] about error in MGLtools1.4.5 and autodock4

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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From: Kay Diederichs kay {- dot -} diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2007-08-14

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Subject: about error in MGLtools1.4.5 and autodock4
From: Zhiyong Lou louzy {- at -} XTAL {- dot -} TSINGHUA {- dot -} EDU {- dot -} CN
Date: 2007-08-14

Subject: about error in MGLtools1.4.5 and autodock4
From: Zhiyong Lou louzy {- at -} XTAL {- dot -} TSINGHUA {- dot -} EDU {- dot -} CN
Date: 2007-08-14

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

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: coot in stereo
From: Kay Diederichs kay {- dot -} diederichs {- at -} UNI-KONSTANZ {- dot -} DE
Date: 2007-08-14

Next message:
Subject: about error in MGLtools1.4.5 and autodock4
From: Zhiyong Lou louzy {- at -} XTAL {- dot -} TSINGHUA {- dot -} EDU {- dot -} CN
Date: 2007-08-14