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's
Leadership Computing Facility. The project leverages
long-standing existing collaborations between computer scientists and
application scientists on the team. It also leverages existing codes,
including NAMD, a widely used classical molecular dynamics code, and
LeanCP, a relatively new ab initio molecular dynamics code based on
the Car-Parinello algorithm. Both codes have demonstrated efficient
scalability to several thousand processors.