forked from lijiext/lammps
Updated reaxFF references.
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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M"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -26,9 +26,10 @@ pair_coeff * * ffield.reax C H O N :pre
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The pair style computes the ReaxFF potential of van Duin, Goddard and
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co-workers. ReaxFF uses distance-dependent bond-order functions to
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represent the contributions of chemical bonding to the potential
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energy. Details of the ReaxFF and its interatomic potential energy
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calculation are given in the following publications: "(van Duin
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2001)"_#van_Duin_2001 and "(van Duin 2003)"_#van_Duin_2003.
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energy. There is more than one version of ReaxFF. The version implemented
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in LAMMPS uses the functional forms and parameters documented in the
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supplemental information of the following paper: "(Chenoweth,
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van Duin and Goddard 2008)"_#Chenoweth_2008.
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LAMMPS provides a ReaxFF potential file in its potentials dir, namely
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potentials/ffield.reax. Its format is identical to that used by van
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@ -128,10 +129,6 @@ do this.
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:line
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:link(van_Duin_2001)
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[(van Duin 2001)] van Duin, Dasgupta, Lorant, Goddard
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Journal of Physical Chemistry A, 105, 9396-9409 (2001).
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:link(van_Duin_2003)
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[(van Duin 2003)] van Duin, Strachan, Stewman, Zhang, Xu, Goddard,
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Journal of Physical Chemistry A, 107, 3803-3811 (2003).
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:link(Chenoweth_2008)
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[(Chenoweth 2008)] Chenoweth, van Duin and Goddard III,
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Journal of Physical Chemistry A, 112, 1040-1053 (2008).
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