ReaxPQ+ : Charge-state aware generalized polarizable charge equilibration scheme for Reactive MD

  • Quantum-accurate description of dielectric properties in Reactive Force Field (ReaxFF) Molecular Dynamics Simulations
  • Generalized scheme that incorporates the effect of externally applied electric field
  • MPI + OpenMP Hybrid Parallelization

MAGICS center's RXMD implements ReaxPQ+, a generalized core-shell-based PQEq scheme which includes the effect of external electric fields to describe sufficiently accurate dielectric behavior compared to quantum mechanics for various organic and inorganic materials. RXMD's ReaxPQ+ introduces the effect of an external electric field by solving Finter + Fexternal = Fintra to determine the shell charge position ris, where, Fintra and Finter are the Coulombic interactions within an atom and between neighbor atoms, and Fexternal is the induced force by the external electric field.

How to cite RXMD

Please cite the following paper for RXMD.

RXMD: a scalable reactive molecular dynamics simulator for optimized time-to-solution
K. Nomura, R. K. Kalia, A. Nakano, P. Rajak, and P. Vashishta
SoftwareX 11, 100389:1-6 (2020)

Published on February 15th, 2020

Last updated on February 15th, 2020