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
- 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 (2008).
- An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations, K. Nomura, P. E. Small, R. K. Kalia, A. Nakano, and P. Vashishta, Computer Physics Communications 192, 91 (2015).
- Nanocarbon synthesis by high-temperature oxidation of nanoparticles, K. Nomura, R. K. Kalia, Y. Li, A. Nakano, P. Rajak, C. Sheng, K. Shimamura, F. Shimojo, and P. Vashishta, Scientific Reports 6, 24109 (2016).
Published on May 17th, 2017
Last updated on January 27th, 2020