About the CCL
We design
software that enables our
collaborators to easily harness
large scale distributed systems such as clusters, clouds, and grids. We perform fundamental
computer science research that enables new discoveries through computing in fields such as physics, chemistry, bioinformatics, biometrics, and data mining.
Install CCTools
The Biomolecular Engineering Lab at UT-Austin routinely requires large scale molecular dynamics for predicting ligand-protein binding affinity. The lab makes use of the Cooperative Computing Tools to build and run a variety of distributed applications on their 124 node, 75 GPU cluster. Custom Work Queue applications are run on the cluster for months at a time to generate large amounts of ab-initio data to parameterize the AMOEBA model for small molecules, and perform single-point computations via Poltype 2. In addition, the lab makes use of the ForceBalance application built on Work Queue for liquid property fitting for Van der Waals parameter refinement.
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