ADL: autogrid doesn't create A.map

sunyeping at aliyun.com sunyeping at aliyun.com
Sun Jul 14 10:20:55 PDT 2013


Dir Sir
 
I find something wrong with running autogrid (autodock4.2): the autogrid cann't create all .map files that are needed for autodock. It doesn't produce A.map and AO.map. So when I run autodock4, I get the error message: autodock4: FATAL ERROR: autodock4: I'm sorry; I can't find or open "rec_reg.A.map"
   What causes this error? Is it a bug? The following is the gpf file:
 
npts 18 18 18                        # num.grid points in xyz gridfld rec_reg.maps.fld             # grid_data_file spacing 0.375                        # spacing(A) receptor_types A C HD N OA           # receptor atom types ligand_types C HD N                  # ligand atom types receptor rec_reg.pdbqt               # macromolecule gridcenter 24.82 9.04 -2.07          # xyz-coordinates or auto smooth 0.5                           # store minimum energy w/in rad(A) map rec_reg.C.map                    # atom-specific affinity map map rec_reg.HD.map                   # atom-specific affinity map map rec_reg.N.map                    # atom-specific affinity map elecmap rec_reg.e.map                # electrostatic potential map dsolvmap rec_reg.d.map              # desolvation potential map dielectric -0.1465                   # <0, AD4 distance-dep.diel;>0, constant
 
Regards,
 
Yeping Sun


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