lammps/examples/reax/RDXd1bbe9546c02lammm-devel
lammps/examples/reax/RDX
d1bbe9546c02lammm-devel
README
README
Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please see the README file in each subdirectory for more detailed information.
RDX/High Energy C/H/O/N:
The follow information is reproduced from: "Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett. 2003, 91, 098301" "Strachan, A.; Kober, E.; van Duin, A. C. T.; Oxgaard, J.; Goddard III, W. A. J. Chem. Phys. 2005, 122, 054502" "Zhang, L.; van Duin, A.C.T.; Zybin, S.; Goddard, W.A. J. Phys. Chem. B 2009, 113, 10770-10778" "Zhang, L.; Zybin, S.; van Duin, A.C.T.; Dasgupta, S.; Goddard, W.A.; Kober, E. J. Phys. Chem. A. 2009, 113, 10619-10640" - The parameters of the nitramine ReaxFF are based on a large number of ab initio QM calculations. Over 40 reactions and over 1600 equilibrated molecules have been used; they are designed to characterize the atomic interactions under various environments likely and unlikely high energy each atom can encounter. The training set contains bond breaking and compression curves for all possible bonds, angle and torsion bending data for all possible cases, as well as crystal data. - Please see the supplemental material from Phys. Rev. Lett. 2003, 91, 098301 for a detailed description of the parameterization of this force field.
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