forked from lijiext/lammps
22 lines
931 B
Plaintext
22 lines
931 B
Plaintext
Disclaimer: Using these force fields for systems they
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have not been explicitly trained against may produce
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unrealistic results. Please see the README file in
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each subdirectory for more detailed information.
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V/O
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The follow information is reproduced from:
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"Chenoweth, K.; van Duin A.C.T.; Persson, P.;
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Cheng M.J.; Oxgaard, J.; Goddard W.A.
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J. Phys. Chem. C, 2008, 112, 14645-14654."
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- The ReaxFF force field parameters have been fit
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to a large quantum mechanics (QM) training set containing over 700
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structures and energetics related to bond dissociations, angle
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and dihedral distortions, and reactions between hydrocarbons
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and vanadium oxide clusters. In addition, the training set
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contains charge distributions for small vanadium oxide clusters
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and the stabilities of condensed-phase systems
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including V2O5, VO2, and V2O3 in addition to metallic V (V0).
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