AMBER

ppc64le partitions only

AMBER is only provided on ppc64le partitions/nodes (gpu, infer, test).

AMBER is a suite of biomolecular simulation programs. It began in the late 1970’s, and is maintained by an active development community.

On Bede, AMBER is made available through the HECBioSim Project.

# Load the hecbiosim project
module load hecbiosim

# Load the desired version of amber
module load amber/20-large-system-mod
module load amber/20

The HECBioSim project also provide example bede job submission scripts for AMBER on their website.

For more information see the AMBER documentation and information on GPU acceleration within AMBER.