RXMD

RXMD is a scalable parallel software for reactive molecular dynamics (RMD) simulations based on the first principles-informed reactive force-field (ReaxFF) approach. RMD follows the time evolution of atomic trajectories, where ReaxFF describes chemical bond breakage and formation based on a reactive bond-order concept and charge transfer between atoms based on a charge-equilibration approach.

RXMD Software Repository

Computational synthesis of fractal nanocarbon by oxidation of a silicon-carbide nanoparticle. 112 million-atom RMD simulation was performed on 786,432 IBM Blue Gene/Q cores.

References