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.
Post a Comment