/usr/share/autodock/Tests/1pgp_epdb_flexres_intelec.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 | autodock_parameter_version 4.2 # used by autodock to validate parameter set
intelec # calculate internal electrostatics
ligand_types P C HD OA N # atoms types in ligand
fld 1pgp_rigid.maps.fld # grid_data_file
map 1pgp_rigid.P.map # atom-specific affinity map
map 1pgp_rigid.C.map # atom-specific affinity map
map 1pgp_rigid.HD.map # atom-specific affinity map
map 1pgp_rigid.OA.map # atom-specific affinity map
map 1pgp_rigid.N.map # atom-specific affinity map
elecmap 1pgp_rigid.e.map # electrostatics map
desolvmap 1pgp_rigid.d.map # desolvation map
move 1pgp_lig.pdbqt # small molecule
flexres 1pgp_flex.pdbqt # file containing flexible residues
about 23.407 29.2817 39.8079 # small molecule center
tran0 23.407 29.2817 39.8079 # initial coordinates/A or random
epdb # compute energy of PDBQT specified by 'move'
|