# Configuration File Setup Guide:
# 1. Each line in this file represents a "key: value" pair.
# 2. Key is the name of the variable that will be used in the program.
# 3. Value is the setting that should be adjusted according to your needs.
# 4. Each key and value are separated by a colon (":").
# 5. If needed, values requiring more than one word should be separated by a comma and space (", ").
# 6. Comments were added on a line following the pound sign ("#") and will be ignored by the program.

# Configurations:

# Options: Vina, Vinardo, AD4, Vina GPU, Vinardo GPU, AD4 GPU
sf_types: Vina 

# Options: Rigid, Flexible
listmode: Rigid 

# Distance of receptor's flexible residues from ligands (in Angstrom)
distance_of_flexible_residues: 4 

# Set to > 1 if using multiple ligands simultaneous docking methods
elements: 1 

# Options: combination, or permutation
arrangement_type: combination 

# Grid box size 
box_size: 40, 40, 40 

# spacing
spacing: 0.75 

# n_poses
n_poses: 5

# exhaustiveness
exhaustiveness: 10

# Number of CPU cores
cpu: 2  

# Set to true or false
parallel_simulation: false 

# Set to true or false
input_file_saved: false 

# Set to true or false
output_file_saved: false 

# Vina Path
vina_path: vina

# Installation path of AD4, and AG4 path
ad4_path: autodock4
ag4_path: autogrid4

# Installation path of ADFR
adfr_path: /home/<user>/ADFRsuite-1.0/bin 

# Installation path of MGLTools
mgl_path: /home/<user>/MGLTools-1.5.6 

# Installation path of AD4 GPU
autodockgpu: /path/to/autodockgpu 

# Installation path of Vina GPU
vinagpu: /path/to/vinagpu 
