RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

  • Reactive Force Field (ReaxFF) Molecular Dynamics Simulation of Materials and Processes
  • Environment Dependent Dynamic Atomic Charges
  • MPI + OpenMP Hybrid Parallelization

RXMD is a linear scalable parallel software for reactive molecular dynamics (RMD) based on the first principles-informed reactive force-fields (ReaxFF). 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 based on a charge-equilibration approach.

How to cite RXMD

Please cite the following paper for RXMD
A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta,
Computer Physics Communications 178, 73-87 (2008)