1 code implementation • 3 Jan 2018 • Jumana Dakka, Kristof Farkas-Pall, Matteo Turilli, David W Wright, Peter V Coveney, Shantenu Jha
This paper makes three main contributions: (1) shows the importance of adaptive execution for ensemble-based free energy protocols to improve binding affinity accuracy; (2) presents and characterizes HTBAC -- a software system that enables the scalable and adaptive execution of binding affinity protocols at scale; and (3) for a widely used free-energy protocol (TIES), shows improvements in the accuracy of simulations for a fixed amount of resource, or reduced resource consumption for a fixed accuracy as a consequence of adaptive execution.
Distributed, Parallel, and Cluster Computing
