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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2832 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2009-05-21 15:08:44 +00:00
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commit 1735c2fb13
2 changed files with 35 additions and 15 deletions
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27
doc/pair_reax.html
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@ -1,5 +1,5 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
<CENTER>M<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
@ -29,9 +29,13 @@ pair_coeff * * ffield.reax C H O N
<P>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: <A HREF = "#van_Duin_2001">(van Duin
2001)</A> and <A HREF = "#van_Duin_2003">(van Duin 2003)</A>.
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 2008
<A HREF = "#Chenoweth">(Chenoweth)</A> paper. This functional form is essentialy
unchanged since the new terms and modifications presented in the 2005
<A HREF = "#Strachan">(Strachan)</A> paper, but it is different than the earlier
2003 <A HREF = "#vanDuin">(van Duin)</A> paper.
</P>
<P>LAMMPS provides a ReaxFF potential file in its potentials dir, namely
potentials/ffield.reax. Its format is identical to that used by van
@ -131,14 +135,19 @@ do this.
</P>
<HR>
<A NAME = "van_Duin_2001"></A>
<A NAME = "Chenoweth"></A>
<P><B>(van Duin 2001)</B> van Duin, Dasgupta, Lorant, Goddard
Journal of Physical Chemistry A, 105, 9396-9409 (2001).
<P><B>(Chenoweth)</B> Chenoweth, van Duin, and Goddard III,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).
</P>
<A NAME = "van_Duin_2003"></A>
<A NAME = "Strachan"></A>
<P><B>(van Duin 2003)</B> van Duin, Strachan, Stewman, Zhang, Xu, Goddard,
<P><B>(Strachan)</B> Strachan, Kober, van Duin,
Journal of Chemical Physics, 122, 054502 (2005).
</P>
<A NAME = "vanDuin"></A>
<P><B>(van Duin)</B> van Duin, Strachan, Stweman, et al
Journal of Physical Chemistry A, 107, 3803-3811 (2003).
</P>
</HTML>

23
doc/pair_reax.txt
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@ -26,10 +26,13 @@ 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. 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.
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 2008
"(Chenoweth)"_#Chenoweth paper. This functional form is essentialy
unchanged since the new terms and modifications presented in the 2005
"(Strachan)"_#Strachan paper, but it is different than the earlier
2003 "(van Duin)"_#vanDuin paper.
LAMMPS provides a ReaxFF potential file in its potentials dir, namely
potentials/ffield.reax. Its format is identical to that used by van
@ -129,6 +132,14 @@ do this.
:line
:link(Chenoweth_2008)
[(Chenoweth 2008)] Chenoweth, van Duin and Goddard III,
:link(Chenoweth)
[(Chenoweth)] Chenoweth, van Duin, and Goddard III,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).
:link(Strachan)
[(Strachan)] Strachan, Kober, van Duin,
Journal of Chemical Physics, 122, 054502 (2005).
:link(vanDuin)
[(van Duin)] van Duin, Strachan, Stweman, et al
Journal of Physical Chemistry A, 107, 3803-3811 (2003).