Skip to end of metadata
Go to start of metadata

Name

APPS/CHEM/AUTODOCK-4.2.3

Description

AutoDock flexible ligand docking tool

Status

Production

Last update

2012-04-26

Interface definition

The runtime environment sets the following environment variables:

  • PATH is set so that the AutoDock bin directory is included in the path
  • ATDSCRIPTS is set to point to the utilities scripts folder of the AutoDock tools package
  • VSSCRIPTS is set to point to the directory containing the scripts used for preparing virtual screening runs

Examples

Here is one use case for the runtime environment.

And the corresponding run script

Download the example files here.

System administrator guide for installing the RE

To use this tool, four packages need to be installed:

  • MGLTools

Download runtime environment sample script for SLURM

Modify the scripts as needed and save the main script in your ARC runtime directory as APPS/CHEM/AUTODOCK-4.2.3. .

Contact information

Contact helpdesl@csc.fi

  • No labels