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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6785 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-08-25 14:13:49 +00:00
parent 0cb40558c5
commit 7ea8d72b4f
4 changed files with 22 additions and 2 deletions
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5
doc/fix_qeq_reax.html
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@ -37,6 +37,8 @@ reax/c</A> command, but it can be used with any
potential in LAMMPS, so long as it defines and uses charges on each
atom. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command should be used to
perform charge equliibration with the <A HREF = "pair_comb.html">COMB potential</A>.
For more technical details about the charge equilibration performed by
fix qeq/reax, see the "(Aktulga)" paper.
</P>
<P>The QEq method minimizes the electrostatic energy of the system by
adjusting the partial charge on individual atoms based on interactions
@ -92,4 +94,7 @@ LAMMPS</A> section for more info.
<P><B>(Nakano)</B> Nakano, Computer Physics Communications, 104, 59-69 (1997).
</P>
<P>:link(Aktulga) <B>(Aktulga)</B> Aktulga, Fogarty, Pandit, Grama, Parallel
Computing, to appear (2011).
</P>
</HTML>

5
doc/fix_qeq_reax.txt
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@ -34,6 +34,8 @@ reax/c"_pair_reax_c.html command, but it can be used with any
potential in LAMMPS, so long as it defines and uses charges on each
atom. The "fix qeq/comb"_fix_qeq_comb.html command should be used to
perform charge equliibration with the "COMB potential"_pair_comb.html.
For more technical details about the charge equilibration performed by
fix qeq/reax, see the "(Aktulga)" paper.
The QEq method minimizes the electrostatic energy of the system by
adjusting the partial charge on individual atoms based on interactions
@ -86,3 +88,6 @@ LAMMPS"_Section_start.html#2_3 section for more info.
:link(Nakano_1997)
[(Nakano)] Nakano, Computer Physics Communications, 104, 59-69 (1997).
:link(Aktulga) [(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel
Computing, to appear (2011).

7
doc/pair_reax_c.html
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@ -38,7 +38,9 @@ energy. There is more than one version of ReaxFF. The version
implemented in LAMMPS uses the functional forms documented in the
supplemental information of the following paper: <A HREF = "#Chenoweth_2008">(Chenoweth et al.,
2008)</A>. The version integrated into LAMMPS matches
the most up-to-date version of ReaxFF as of summer 2010.
the most up-to-date version of ReaxFF as of summer 2010. For more
technical details about the pair reax/c implementation of ReaxFF, see
the "(Aktulga)" paper.
</P>
<P>The <I>reax/c</I> style differs from the <A HREF = "pair_reax.html">pair_style reax</A>
command in the lo-level implementation details. The <I>reax</I> style is a
@ -272,4 +274,7 @@ will be 0.0.
<P><B>(Chenoweth_2008)</B> Chenoweth, van Duin and Goddard,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).
</P>
<P>:link(Aktulga) <B>(Aktulga)</B> Aktulga, Fogarty, Pandit, Grama, Parallel
Computing, to appear (2011).
</P>
</HTML>

7
doc/pair_reax_c.txt
View File

@ -34,7 +34,9 @@ energy. There is more than one version of ReaxFF. The version
implemented in LAMMPS uses the functional forms documented in the
supplemental information of the following paper: "(Chenoweth et al.,
2008)"_#Chenoweth_2008. The version integrated into LAMMPS matches
the most up-to-date version of ReaxFF as of summer 2010.
the most up-to-date version of ReaxFF as of summer 2010. For more
technical details about the pair reax/c implementation of ReaxFF, see
the "(Aktulga)" paper.
The {reax/c} style differs from the "pair_style reax"_pair_reax.html
command in the lo-level implementation details. The {reax} style is a
@ -266,3 +268,6 @@ The keyword default is checkqeq = yes.
:link(Chenoweth_2008)
[(Chenoweth_2008)] Chenoweth, van Duin and Goddard,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).
:link(Aktulga) [(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel
Computing, to appear (2011).