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Updated reaxFF references. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2009-05-20 22:43:42 +00:00
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19
doc/pair_reax.txt
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@ -1,4 +1,4 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
M"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
@ -26,9 +26,10 @@ pair_coeff * * ffield.reax C H O N :pre
The pair style computes the ReaxFF potential of van Duin, Goddard and
co-workers. ReaxFF uses distance-dependent bond-order functions to
represent the contributions of chemical bonding to the potential
energy. Details of the ReaxFF and its interatomic potential energy
calculation are given in the following publications: "(van Duin
2001)"_#van_Duin_2001 and "(van Duin 2003)"_#van_Duin_2003.
energy. There is more than one version of ReaxFF. The version implemented
in LAMMPS uses the functional forms and parameters documented in the
supplemental information of the following paper: "(Chenoweth,
van Duin and Goddard 2008)"_#Chenoweth_2008.
LAMMPS provides a ReaxFF potential file in its potentials dir, namely
potentials/ffield.reax. Its format is identical to that used by van
@ -128,10 +129,6 @@ do this.
:line
:link(van_Duin_2001)
[(van Duin 2001)] van Duin, Dasgupta, Lorant, Goddard
Journal of Physical Chemistry A, 105, 9396-9409 (2001).
:link(van_Duin_2003)
[(van Duin 2003)] van Duin, Strachan, Stewman, Zhang, Xu, Goddard,
Journal of Physical Chemistry A, 107, 3803-3811 (2003).
:link(Chenoweth_2008)
[(Chenoweth 2008)] Chenoweth, van Duin and Goddard III,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).