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Runtime error
Runtime error
| 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 | |