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Added ReaxFF.lg citation
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@ -60,3 +60,5 @@ Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
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ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.;
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van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K.
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Surface Science 2010, 604, 9-10, 741-752.
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ffield.reax.lg: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
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@ -1,4 +1,4 @@
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Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+DMNA-barrier+innervdWaa
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Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
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39 ! Number of general parameters
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50.0000 !Overcoordination parameter
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9.4514 !Overcoordination parameter
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