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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
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@ -29,16 +29,16 @@ fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
</PRE> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
<P>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe_1991">(Rappe <P>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe">(Rappe
and Goddard, 1991)</A> and formulated in <A HREF = "#Nakano_1997">(Nakano, and Goddard)</A> and formulated in <A HREF = "#Nakano">(Nakano)</A>. It is
1997)</A>. It is typically used in conjunction with the typically used in conjunction with the ReaxFF force field model as
ReaxFF force field model as implemented in the <A HREF = "pair_reax_c.html">pair_style implemented in the <A HREF = "pair_reax_c.html">pair_style reax/c</A> command, but
reax/c</A> command, but it can be used with any it can be used with any potential in LAMMPS, so long as it defines and
potential in LAMMPS, so long as it defines and uses charges on each uses charges on each atom. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A>
atom. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command should be used to command should be used to perform charge equliibration with the <A HREF = "pair_comb.html">COMB
perform charge equliibration with the <A HREF = "pair_comb.html">COMB potential</A>. potential</A>. For more technical details about the
For more technical details about the charge equilibration performed by charge equilibration performed by fix qeq/reax, see the
fix qeq/reax, see the "(Aktulga)" paper. <A HREF = "#Aktulga">(Aktulga)</A> paper.
</P> </P>
<P>The QEq method minimizes the electrostatic energy of the system by <P>The QEq method minimizes the electrostatic energy of the system by
adjusting the partial charge on individual atoms based on interactions 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> </P>
<HR> <HR>
<A NAME = "Rappe_1991"></A> <A NAME = "Rappe"></A>
<P><B>(Rappe)</B> Rappe and Goddard III, Journal of Physical Chemistry, 105, <P><B>(Rappe)</B> Rappe and Goddard III, Journal of Physical Chemistry, 105,
3358-3363 (1991). 3358-3363 (1991).
</P> </P>
<A NAME = "Nakano_1997"></A> <A NAME = "Nakano"></A>
<P><B>(Nakano)</B> Nakano, Computer Physics Communications, 104, 59-69 (1997). <P><B>(Nakano)</B> Nakano, Computer Physics Communications, 104, 59-69 (1997).
</P> </P>
<A NAME = "Aktulga"></A> <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> </P>
</HTML> </HTML>

25
doc/fix_qeq_reax.txt
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@ -27,15 +27,15 @@ fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq :pre
[Description:] [Description:]
Perform the charge equilibration (QEq) method as described in "(Rappe Perform the charge equilibration (QEq) method as described in "(Rappe
and Goddard, 1991)"_#Rappe_1991 and formulated in "(Nakano, and Goddard)"_#Rappe and formulated in "(Nakano)"_#Nakano. It is
1997)"_#Nakano_1997. It is typically used in conjunction with the typically used in conjunction with the ReaxFF force field model as
ReaxFF force field model as implemented in the "pair_style implemented in the "pair_style reax/c"_pair_reax_c.html command, but
reax/c"_pair_reax_c.html command, but it can be used with any it can be used with any potential in LAMMPS, so long as it defines and
potential in LAMMPS, so long as it defines and uses charges on each uses charges on each atom. The "fix qeq/comb"_fix_qeq_comb.html
atom. The "fix qeq/comb"_fix_qeq_comb.html command should be used to command should be used to perform charge equliibration with the "COMB
perform charge equliibration with the "COMB potential"_pair_comb.html. potential"_pair_comb.html. For more technical details about the
For more technical details about the charge equilibration performed by charge equilibration performed by fix qeq/reax, see the
fix qeq/reax, see the "(Aktulga)" paper. "(Aktulga)"_#Aktulga paper.
The QEq method minimizes the electrostatic energy of the system by The QEq method minimizes the electrostatic energy of the system by
adjusting the partial charge on individual atoms based on interactions 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 :line
:link(Rappe_1991) :link(Rappe)
[(Rappe)] Rappe and Goddard III, Journal of Physical Chemistry, 105, [(Rappe)] Rappe and Goddard III, Journal of Physical Chemistry, 105,
3358-3363 (1991). 3358-3363 (1991).
:link(Nakano_1997) :link(Nakano)
[(Nakano)] Nakano, Computer Physics Communications, 104, 59-69 (1997). [(Nakano)] Nakano, Computer Physics Communications, 104, 59-69 (1997).
:link(Aktulga) :link(Aktulga)
[(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel Computing, to appear (2011). [(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel Computing, to
appear (2011).