ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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ERROR: The receptor or affinity maps must be specified #115

Closed MarcAmil30 closed 2 years ago

MarcAmil30 commented 2 years ago

I am trying to install Autdock Vina 1.2.3. I have used chmod to solve the Permission denied error. However I was faced with an additional issue as shown below:

I have tried 1.2.2 and 1.2.0 and both had the same issue. Thanks

AutoDock Vina v1.2.3
#################################################################
# If you used AutoDock Vina in your work, please cite:          #
#                                                               #
# J. Eberhardt, D. Santos-Martins, A. F. Tillack, and S. Forli  #
# AutoDock Vina 1.2.0: New Docking Methods, Expanded Force      #
# Field, and Python Bindings, J. Chem. Inf. Model. (2021)       #
# DOI 10.1021/acs.jcim.1c00203                                  #
#                                                               #
# O. Trott, A. J. Olson,                                        #
# AutoDock Vina: improving the speed and accuracy of docking    #
# with a new scoring function, efficient optimization and       #
# multithreading, J. Comp. Chem. (2010)                         #
# DOI 10.1002/jcc.21334                                         #
#                                                               #
# Please see https://github.com/ccsb-scripps/AutoDock-Vina for  #
# more information.                                             #
#################################################################

Input:
  --receptor arg             rigid part of the receptor (PDBQT)
  --flex arg                 flexible side chains, if any (PDBQT)
  --ligand arg               ligand (PDBQT)
  --batch arg                batch ligand (PDBQT)
  --scoring arg (=vina)      scoring function (ad4, vina or vinardo)

Search space (required):
  --maps arg                 affinity maps for the autodock4.2 (ad4) or vina 
                             scoring function
  --center_x arg             X coordinate of the center (Angstrom)
  --center_y arg             Y coordinate of the center (Angstrom)
  --center_z arg             Z coordinate of the center (Angstrom)
  --size_x arg               size in the X dimension (Angstrom)
  --size_y arg               size in the Y dimension (Angstrom)
  --size_z arg               size in the Z dimension (Angstrom)
  --autobox                  set maps dimensions based on input ligand(s) (for 
                             --score_only and --local_only)

Output (optional):
  --out arg                  output models (PDBQT), the default is chosen based
                             on the ligand file name
  --dir arg                  output directory for batch mode
  --write_maps arg           output filename (directory + prefix name) for 
                             maps. Option --force_even_voxels may be needed to 
                             comply with .map format

Misc (optional):
  --cpu arg (=0)             the number of CPUs to use (the default is to try 
                             to detect the number of CPUs or, failing that, use
                             1)
  --seed arg (=0)            explicit random seed
  --exhaustiveness arg (=8)  exhaustiveness of the global search (roughly 
                             proportional to time): 1+
  --max_evals arg (=0)       number of evaluations in each MC run (if zero, 
                             which is the default, the number of MC steps is 
                             based on heuristics)
  --num_modes arg (=9)       maximum number of binding modes to generate
  --min_rmsd arg (=1)        minimum RMSD between output poses
  --energy_range arg (=3)    maximum energy difference between the best binding
                             mode and the worst one displayed (kcal/mol)
  --spacing arg (=0.375)     grid spacing (Angstrom)
  --verbosity arg (=1)       verbosity (0=no output, 1=normal, 2=verbose)

Configuration file (optional):
  --config arg               the above options can be put here

Information (optional):
  --help                     display usage summary
  --help_advanced            display usage summary with advanced options
  --version                  display program version
ERROR: The receptor or affinity maps must be specified.
isilkajun commented 2 years ago

The receptor file must be specified. If you are going to docking with the ad4 scoring function, you must also specify the maps. It might be helpful to take a look at the tutorials.

https://autodock-vina.readthedocs.io/en/latest/docking_basic.html