AutoDock-Vina

AutoDock Vina is an open-source program for doing molecular docking. More information can be found here

Available containers

Name	sha256	mpi	labels	descripion
Singularity.AutoDock-Vina-1.2.3-foss-2021b.localimage.sif	6da6a2a9a23eb9a1b70545bdf1f381a7de2c59026feedc9504156f1f679caa54	OpenMPI 4.1.2	pmix	benchmark

Running the container

Example invocation of AutoDock-Vina benchmark

cd $TMPDIR

wget -q https://github.com/ccsb-scripps/AutoDock-Vina/archive/refs/tags/v1.2.3.tar.gz
tar xf v1.2.3.tar.gz
cd AutoDock-Vina-1.2.3/example/python_scripting

time singularity -s run -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT python first_example.py
RC=$?
echo  "Test completed, rc=$RC"
rm -rf $TMPDIR