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RxnMD is a new C++ code to perform Reactive Molecular Dynamics calculations using RMDff which uses switching functions to smoothly transition between different valence states for reactive simulations.
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The approach and software are each powerful and usefully accurate, as shown by Smith et al. (2011). At the same time, the available RMDff force fields and switching potentials are limited to sp3 carbon-hydrogen systems. Expanding to more elements and bonds would be valuable. for more information: K.D. Smith, M. Bruns, S.I. Stoliarov, M.R. Nyden, O.A. Ezekoye, P.R. Westmoreland. “Assessing the Effect of Molecular Weight on the Kinetics of Backbone Scission Reactions in Polyethylene using Reactive Molecular Dynamics.” Polymer 52 (2011) 3104-3111 K.D. Smith, S.I. Stoliarov, M.R. Nyden, P.R. Westmoreland, “RMDff: A Smoothly Transitioning, Forcefield-Based Representation of Kinetics for Reactive Molecular Dynamics Simulations.” Molecular Simulation 33:4-5 (2007) 361-368 M.R. Nyden, S.I. Stoliarov, P.R. Westmoreland, Z.X. Guo, C. Jee, “Applications of Reactive Molecular Dynamics to the Study of the Thermal Decomposition of Polymers and Nanoscale Structures,” Materials Science and Engineering A 365 (2004) 114-121 S.I. Stoliarov, P.R. Westmoreland, M.R. Nyden, G.P. Forney, “A reactive molecular dynamics model of thermal decomposition in polymers: I. Poly(methyl methacrylate),” Polymer 44, 883-894 (2003)
