/usr/share/autogrid/Tests/x1hpv_CASE0.gpf is in autogrid-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 | npts 6 6 6 # num.grid points in xyz
gridfld x1hpv.maps.fld # grid_data_file
spacing 0.375 # spacing(A)
receptor_types A C HD N OA SA # receptor atom types
ligand_types A C HD N NA OA SA CL F S BR # ligand atom types
receptor x1hpv.pdbqt # macromolecule
gridcenter -0.114 -1.692 0.058 # xyz-coordinates or auto
smooth 0.5 # store minimum energy w/in rad(A)
map x1hpv.A.map # atom-specific affinity map
map x1hpv.C.map # atom-specific affinity map
map x1hpv.HD.map # atom-specific affinity map
map x1hpv.N.map # atom-specific affinity map
map x1hpv.NA.map # atom-specific affinity map
map x1hpv.OA.map # atom-specific affinity map
map x1hpv.SA.map # atom-specific affinity map
map x1hpv.CL.map # atom-specific affinity map
map x1hpv.F.map # atom-specific affinity map
map x1hpv.S.map # atom-specific affinity map
map x1hpv.BR.map # atom-specific affinity map
elecmap x1hpv.e.map # electrostatic potential map
dsolvmap x1hpv.d.map # desolvation potential map
dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant
|