abdullahsamra's picture
Deploy AILIXIR generation API Docker Space
89d9c28
Raw
History Blame Contribute Delete
1.47 kB
npts 64 64 64 # num.grid points in xyz
gridfld 4WKQ_receptor_v5_SBr.maps.fld # grid_data_file
spacing 0.375 # spacing(A)
receptor_types A C NA OA N SA HD # receptor atom types
ligand_types A C F N NA Cl OA HD S SA Br # ligand atom types
receptor receptorH_rigid.pdbqt # macromolecule
gridcenter 7.375 194.927 16.540 # xyz-coordinates or auto
smooth 0.5 # store minimum energy w/in rad(A)
map 4WKQ_receptor.A.map # atom-specific affinity map
map 4WKQ_receptor.C.map # atom-specific affinity map
map 4WKQ_receptor.F.map # atom-specific affinity map
map 4WKQ_receptor.N.map # atom-specific affinity map
map 4WKQ_receptor.NA.map # atom-specific affinity map
map 4WKQ_receptor.Cl.map # atom-specific affinity map
map 4WKQ_receptor.OA.map # atom-specific affinity map
map 4WKQ_receptor.HD.map # atom-specific affinity map
map 4WKQ_receptor.S.map # atom-specific affinity map
map 4WKQ_receptor.Br.map # atom-specific affinity map
map 4WKQ_receptor.SA.map # atom-specific affinity map
elecmap 4WKQ_receptor.e.map # electrostatic potential map
dsolvmap 4WKQ_receptor.d.map # desolvation potential map
dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant