ADL: Successful autogrid without *.map files

hazizian at razi.tums.ac.ir hazizian at razi.tums.ac.ir
Fri Sep 4 13:04:41 PDT 2015


 

Dear Autodocker 

I am setting to do ds-DNA docking with Autodock
4.2.6. After preparing the .gpf file, autogrid doesn`t build the maps
while I have .glg file that has "" Successful Completion"" at the end.


I attached the .gpf file as below: 

npts 54 78 118 # num.grid points
in xyz
gridfld 102d.maps.fld # grid_data_file
spacing 0.375 #
spacing(A)
receptor_types A C HD N OA P # receptor atom
types
ligand_types A C HD N NA OA SA # ligand atom types
receptor
102d.pdbqt # macromolecule
gridcenter 14.555 21.585 73.503 #
xyz-coordinates or auto
smooth 0.5 # store minimum energy w/in
rad(A)
map 102d.A.map # atom-specific affinity map
map 102d.C.map #
atom-specific affinity map
map 102d.HD.map # atom-specific affinity
map
map 102d.N.map # atom-specific affinity map
map 102d.NA.map #
atom-specific affinity map
map 102d.OA.map # atom-specific affinity
map
map 102d.SA.map # atom-specific affinity map
elecmap 102d.e.map #
electrostatic potential map
dsolvmap 102d.d.map # desolvation potential
map
dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant 

Thank
you in advance for the help 

Homa 
 


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