/usr/share/autodock/Tests/1pgp_intnbpreps.dpf is in autodock-test 4.2.6-2.
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 | # test intnbp_r_eps OK
intelec # calculate internal electrostatic energy
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
outlev 7 # outlev etables
intnbp_r_eps 1.5 10.0 12 6 OA P
epdb # compute energy of PDBQT specified by 'move'
|