/usr/share/autodock/Tests/1pgp_overmaxruns.dpf is in autodock-test 4.2.6-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 | autodock_parameter_version 4.1 # used by autodock to validate parameter set
outlev -2 # outlev min
parameter_file AD4.1_bound.dat # New parameter library
#include_1_4_interactions 1.0 # test
intelec # calculate internal electrostatic energy
seed 28641 1106107140 # seeds for random generator
ligand_types C HD OA P # ligand atom type names
fld 1pgp_rec.maps.fld # grid_data_file
map 1pgp_rec.C.map # atom-specific affinity map
map 1pgp_rec.HD.map # atom-specific affinity map
map 1pgp_rec.OA.map # atom-specific affinity map
map 1pgp_rec.P.map # atom-specific affinity map
elecmap 1pgp_rec.e.map # electrostatics map
desolvmap 1pgp_rec.d.map # desolvation map
move 1pgp_lig.pdbqt # small molecule
about 22.894 28.598 40.259 # small molecule center
tran0 22.894 28.598 40.259 # small molecule center
rmstol 2.0 # cluster_tolerance/A
ga_pop_size 15 # number of individuals in population
ga_num_evals 20 # maximum number of energy evaluations
ga_num_generations 2 # maximum number of generations
ga_elitism 1 # number of top individuals to survive to next generation
set_ga # set the above parameters for GA or LGA
sw_max_its 3 # iterations of Solis & Wets local search
ls_search_freq 0.01 # probability of performing local search on individual
set_psw1 # set the above pseudo-Solis & Wets parameters
accs 10
rejs 5
cycles 10
simanneal 500
ga_run 1000 # do this many hybrid GA-LS runs
do_local_only 500 # do this many hybrid GA-LS runs
do_local_only 10
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