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ReaxFF

By Michael Russo1, Adri van Duin2

1. Pennsylvania State University 2. Penn State University

ReaxFF code for simulating atomic systems

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Version 1.9b - published on 06 Aug 2014

doi:10.4231/D3WH2DF8S cite this

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    ReaxFF_Jmol ReaxFF_VMD

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Abstract

ReaxFF (for “reactive force field”) was developed to bridge the gap between quantum chemical(QC) and empirical force field (EFF) based computational chemical methods.

A bond order/bond energy relationship lies at the centerof the ReaxFF-potential. Bond orders are obtained from interatomic distances and are continually updated at every MD or energy minimization (MM) iteration, thus allowing for connectivity changes. These bond orders are incorporated in all valence terms (i.e. energy contributions dependent on connectivity, like valence angle and torsion angle energy) ensuring that energies and forces associated with these terms go to zero upon dissociation. Furthermore, ReaxFF describes non-bonded interactions between all atoms, irrespective of connectivity. Excessive short-range repulsive/attractive non- bonded interactions are circumvented by inclusion of a shielding term in the van der Waals and Coulomb interaction. See ReaxFF Manual and also the online presentation Development of the ReaxFF reactive force fields and applications

Recently, ReaxFF have been used in conjunction with LAMMPS framework for dynamic bonding and application modeling DNA. A study of the first steps of DNA damage by free hydroxyl radicals has been conducted using ReaxFF.

Credits

Adri C. T. van Duin, Ph.D. - Main source code. Michael F. Russo Jr., Ph.D. - Rappture interface/adaptation

Cite this work

Researchers should cite this work as follows:

  • Michael Russo; Adri van Duin (2014), "ReaxFF," http://nanohub.org/resources/reaxff597a. (DOI: 10.4231/D3WH2DF8S).

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