/usr/share/autodock/Tests/1pgp_symoutlev.dpf is in autodock-test 4.2.6-3.
This file is owned by root:root, with mode 0o644.
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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 42 43 44 45 | # test numeric and symbolic outlev settings - this will fail on "bogus"
intelec # calculate internal electrostatic energy
# numeric low to high:
outlev -2
outlev -1
outlev 0
outlev 1
outlev 2
outlev 3
outlev 4
outlev 5
outlev 6
outlev 7
outlev 8
outlev 9
# symbolic high to low: (mixed cases for testing)
outlev nbintev
outlev nbinte
outlev etables
outlev runvvV
outlev Runvv
outlev recread
outlev ligread
outlev runv
outlev DEFAULT # same as adt
outlev Adt
outlev basic
outlev mincluster
outlev min
ligand_types C HD OA P # ligand atom type na
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
epdb # compute energy of PDBQT specified by 'move'
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