ADL: problem with map files

Константин Горемыкин covigo at mail.ru
Thu Mar 20 03:40:20 PDT 2008


Hello! We have problem with map files: there are 11 atom types detected in ligand and in receptor summary, but there are maps only for 8 atom types. Where are maps for H, SA and NA?

npts 40 40 40                        # num.grid points in xyz
gridfld 1S9J_from_Mek_rigid.maps.fld # grid_data_file
spacing 0.375                        # spacing(A)
receptor_types A C H HD N NA OA SA   # receptor atom types
ligand_types A Br C F HD I N OA      # ligand atom types
receptor ./receptor_r/1S9J_from_Mek_rigid.pdbqt   # macromolecule
gridcenter 32.403                    # xyz-coordinates or auto
smooth 0.5                           # store minimum energy w/in rad(A)
map 1S9J_from_Mek_rigid.A.map        # atom-specific affinity map
map 1S9J_from_Mek_rigid.Br.map       # atom-specific affinity map
map 1S9J_from_Mek_rigid.C.map        # atom-specific affinity map
map 1S9J_from_Mek_rigid.F.map        # atom-specific affinity map
map 1S9J_from_Mek_rigid.HD.map       # atom-specific affinity map
map 1S9J_from_Mek_rigid.I.map        # atom-specific affinity map
map 1S9J_from_Mek_rigid.N.map        # atom-specific affinity map
map 1S9J_from_Mek_rigid.OA.map       # atom-specific affinity map
elecmap 1S9J_from_Mek_rigid.e.map    # electrostatic potential map
dsolvmap 1S9J_from_Mek_rigid.d.map              # desolvation potential map
dielectric -0.1465                   # <0, AD4 distance-dep.diel;>0, constant

We can't find information about this problem.

Constantin.


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