ADL: Components of the autodock vina scoring function

Fraser, Keith frasek2 at rpi.edu
Thu May 17 18:28:37 PDT 2018


Hello,

I am currently running a series of docking experiments using Autodock Vina and attempting to print the gauss, repulsion, hbond, hydrophobic and torsion energy values that are factored into calculating binding energy in the log file generated at the end of each simulation. Can anyone prodive some guidance on how best to go about achieving this objective? Should I be editing my config file (see example below) differently or adding an aitional flag when running to progrmam to get this desired output?

Run: vina --config conf.txt --log log.txt

conf.txt
receptor = x.pdbqt
ligand = y.pdbqt
out = out.pdbqt
center_x = 16
center_y = 25
center_z = 4
size_x = 26
size_y = 26
size_z = 26
exhaustiveness = 8

Best,
Keith


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