autodock

Link to section 'Description' of 'autodock' Description

The AutoDock Suite is a growing collection of methods for computational docking and virtual screening, for use in structure-based drug discovery and exploration of the basic mechanisms of biomolecular structure and function.

Link to section 'Versions' of 'autodock' Versions

Scholar: 2020.06
Gilbreth: 2020.06
Anvil: 2020.06

Link to section 'Module' of 'autodock' Module

You can load the modules by:

module load ngc
module load autodock

Link to section 'Example job' of 'autodock' Example job

Using #!/bin/sh -l as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash instead.

To run autodock on our clusters:

#!/bin/bash
#SBATCH -A myallocation     # Allocation name
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 8
#SBATCH --gpus-per-node=1
#SBATCH --job-name=autodock
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --error=%x-%J-%u.err
#SBATCH --output=%x-%J-%u.out

module --force purge
ml ngc autodock