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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7775 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-13 16:54:22 +00:00
parent f05fd37069
commit 15b37bc61c
2 changed files with 27 additions and 25 deletions
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27
doc/fix_qeq_reax.html
View File

@ -29,16 +29,16 @@ fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
</PRE>
<P><B>Description:</B>
</P>
<P>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe_1991">(Rappe
and Goddard, 1991)</A> and formulated in <A HREF = "#Nakano_1997">(Nakano,
1997)</A>. It is typically used in conjunction with the
ReaxFF force field model as implemented in the <A HREF = "pair_reax_c.html">pair_style
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>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe">(Rappe
and Goddard)</A> and formulated in <A HREF = "#Nakano">(Nakano)</A>. It is
typically used in conjunction with the ReaxFF force field model as
implemented in the <A HREF = "pair_reax_c.html">pair_style 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
<A HREF = "#Aktulga">(Aktulga)</A> paper.
</P>
<P>The QEq method minimizes the electrostatic energy of the system by
adjusting the partial charge on individual atoms based on interactions
@ -89,17 +89,18 @@ be used for periodic cell dimensions less than 10 angstroms.
</P>
<HR>
<A NAME = "Rappe_1991"></A>
<A NAME = "Rappe"></A>
<P><B>(Rappe)</B> Rappe and Goddard III, Journal of Physical Chemistry, 105,
3358-3363 (1991).
</P>
<A NAME = "Nakano_1997"></A>
<A NAME = "Nakano"></A>
<P><B>(Nakano)</B> Nakano, Computer Physics Communications, 104, 59-69 (1997).
</P>
<A NAME = "Aktulga"></A>
<P><B>(Aktulga)</B> Aktulga, Fogarty, Pandit, Grama, Parallel Computing, to appear (2011).
<P><B>(Aktulga)</B> Aktulga, Fogarty, Pandit, Grama, Parallel Computing, to
appear (2011).
</P>
</HTML>

25
doc/fix_qeq_reax.txt
View File

@ -27,15 +27,15 @@ fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq :pre
[Description:]
Perform the charge equilibration (QEq) method as described in "(Rappe
and Goddard, 1991)"_#Rappe_1991 and formulated in "(Nakano,
1997)"_#Nakano_1997. It is typically used in conjunction with the
ReaxFF force field model as implemented in the "pair_style
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.
and Goddard)"_#Rappe and formulated in "(Nakano)"_#Nakano. It is
typically used in conjunction with the ReaxFF force field model as
implemented in the "pair_style 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)"_#Aktulga paper.
The QEq method minimizes the electrostatic energy of the system by
adjusting the partial charge on individual atoms based on interactions
@ -86,12 +86,13 @@ be used for periodic cell dimensions less than 10 angstroms.
:line
:link(Rappe_1991)
:link(Rappe)
[(Rappe)] Rappe and Goddard III, Journal of Physical Chemistry, 105,
3358-3363 (1991).
:link(Nakano_1997)
:link(Nakano)
[(Nakano)] Nakano, Computer Physics Communications, 104, 59-69 (1997).
:link(Aktulga)
[(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel Computing, to appear (2011).
[(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel Computing, to
appear (2011).