Autodock-Vina

AutoDock Vina is an open-source program for doing molecular docking. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab (now CCSB) at The Scripps Research Institute.

Usage

Example script : testAutodock.sh

#!/bin/bash
#
#SBATCH -J testAutodock # job name
#SBATCH -o testAutodock.o%j # output and error file name (%j expands to  jobID)
#SBATCH -e testAutodock.e%j # output and error file name (%j expands to  jobID)
#SBATCH -n 2

module load vina/1.2.5
vina_1.2.5_linux_x86_64 --config conf.txt --out out-10modes.pdbqt --exhaustiveness 8 --cpu 2

Submit with :

sbatch --account=your_project_ID testAutodock.sh

More info :

• https://vina.scripps.edu/manual/
• https://github.com/sha256feng/Autodock-vina-example?tab=readme-ov-file