3ce83810ef
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5681 f3b2605a-c512-4ea7-a41b-209d697bcdaa
41 lines
1.5 KiB
Plaintext
41 lines
1.5 KiB
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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RDX/High Energy C/H/O/N:
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The follow information is reproduced from:
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"Strachan, A.; van Duin, A. C. T.; Chakraborty, D.;
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Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett.
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2003, 91, 098301"
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"Strachan, A.; Kober, E.; van Duin, A. C. T.;
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Oxgaard, J.; Goddard III, W. A. J. Chem. Phys.
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2005, 122, 054502"
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"Zhang, L.; van Duin, A.C.T.; Zybin, S.;
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Goddard, W.A. J. Phys. Chem. B 2009, 113, 10770-10778"
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"Zhang, L.; Zybin, S.; van Duin, A.C.T.; Dasgupta, S.;
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Goddard, W.A.; Kober, E. J. Phys. Chem. A. 2009,
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113, 10619-10640"
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- The parameters of the nitramine ReaxFF are based
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on a large number of ab initio QM calculations.
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Over 40 reactions and over 1600 equilibrated molecules
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have been used; they are designed to characterize
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the atomic interactions under various environments
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likely and unlikely high energy each atom can encounter.
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The training set contains bond breaking and compression
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curves for all possible bonds, angle and torsion bending
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data for all possible cases, as well as crystal
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data.
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- Please see the supplemental material from
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Phys. Rev. Lett. 2003, 91, 098301
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for a detailed description of the
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parameterization of this force field.
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