/usr/share/autodock/Tests/1pgp_outpopfil.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 | autodock_parameter_version 4.1 # used by autodock to validate parameter set
outlev 0
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
quat0 1 0 0 0 # initial quaternion
dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random
tstep 0.0 # translation step/A
qstep 0.0 # quaternion step/deg
dstep 0.0 # torsion step/deg
unbound 0.0 # free energy of the unbound state
rmstol 2.0 # cluster_tolerance/A
extnrg 1000.0 # external grid energy
e0max 0.0 10000 # max initial ernergy; max number of retries
ga_pop_size 5 # number of individuals in population
ga_num_evals 250 # maximum number of energy evaluations
ga_num_generations 4 # maximum number of generations
set_ga # set the above parameters for GA or LGA
set_psw1 # set the above pseudo-Solis & Wets parameters
output_pop_file popfile
ga_run 1 # do this many hybrid GA-LS runs
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