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ReaxFF
ReaxFF code for simulating atomic systems
Launch Tool
Archive Version 1.8
Published on 18 Sep 2013 All versions
doi:10.4231/D3K35MD62 cite this
This tool is closed source.
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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 center of 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.
Features directly supported by ReaxFF include: simulation of environments using fixed Number, Pressure, Temperature, Volume parameters; simulations including Interatomic distance, angle, torsion angle and centre-of-mass restraints; and simulations on crystal unit cells, keeping track of bonds and valence angles between periodic images of atoms.
Credits
Adri C. T. van Duin, Ph.D. - Main source code.
Michael F. Russo Jr., Ph.D. - Rappture interface/adaptation
Sponsored by
NanoBio Node, University of Illinois Champaign-Urbana
References
ReaxFF User Manual -
http://www.engr.psu.edu/ADRI/Upload/reax_um.pdf
Parallel ReaxFF + GUI developed by Scientific Computing & Modelling (SCM) -
http://www.scm.com/ReaxFF/
Publications
Reporting on ReaxFF use for HydroCarbons -
http://pubs.acs.org/doi/abs/10.1021/jp004368u
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