Final Report: Scalable Atomistic Modeling Tools with Chemical Reactivity for Life Sciences

This project is aimed at developing an integrated suite of applications for biophysical simulations, that will scale efficiently to large parallel machines, with special focus on ORNL leadership computing facilities. The project leverages long-standing existing collaborations between computer scientists and application scientists on the team. It leverages existing codes including NAMD, a widely used classical molecular dynamics code, and OpenAtom, a relatively new ab initio molecular dynamics code based on the Car-Parinello algorithm. Both codes have demonstrated efficient scalability to several thousand processors.