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ReaxFF_class_code
ReaxFF code for simulating atomic systems
Launch Tool
Archive Version 1.6
Published on 07 Mar 2012 All versions
doi:10.4231/D3804XJ4D cite this
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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
- Raheem Syed. - Jmol visualization
References
- van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois; Goddard, William A. (2001). ReaxFF: A Reactive Force Field for Hydrocarbons. The Journal of Physical Chemistry A 105 (41): 9396–9409.
- Zhu, R., Janetzko, F., Zhang, Y., van Duin, A. C., Goddard III, W. A., & Salahub, D. R. (2008). Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations. Theoretical Chemistry Accounts, 120(4-6), 479-489.
- Abolfath, R. M., Van Duin, A. C. T., & Brabec, T. (2011). Reactive molecular dynamics study on the first steps of DNA damage by free hydroxyl radicals. The Journal of Physical Chemistry A, 115(40), 11045-11049.
- Buehler, Markus, and Jeffrey Grossman. 3.021J Introduction to Modeling and Simulation ,Spring 2011. (Massachusetts Institute of Technology: MIT OpenCourseWare), http://ocw.mit.edu (Accessed 26 Jun, 2013). License: Creative Commons BY-NC-SA
- Svaneborg, C. (2012). LAMMPS framework for dynamic bonding and an application modeling DNA. Computer Physics Communications.
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