From 7ea8d72b4fc121995ab9c5b6e316cedd5509cea0 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 25 Aug 2011 14:13:49 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6785 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_qeq_reax.html | 5 +++++ doc/fix_qeq_reax.txt | 5 +++++ doc/pair_reax_c.html | 7 ++++++- doc/pair_reax_c.txt | 7 ++++++- 4 files changed, 22 insertions(+), 2 deletions(-) diff --git a/doc/fix_qeq_reax.html b/doc/fix_qeq_reax.html index c241e30a0b..d77df36824 100644 --- a/doc/fix_qeq_reax.html +++ b/doc/fix_qeq_reax.html @@ -37,6 +37,8 @@ reax/c 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 command should be used to perform charge equliibration with the COMB potential. +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 @@ -92,4 +94,7 @@ LAMMPS section for more info.

(Nakano) Nakano, Computer Physics Communications, 104, 59-69 (1997).

+

:link(Aktulga) (Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel +Computing, to appear (2011). +

diff --git a/doc/fix_qeq_reax.txt b/doc/fix_qeq_reax.txt index 6c6b95b1c2..228c4da432 100644 --- a/doc/fix_qeq_reax.txt +++ b/doc/fix_qeq_reax.txt @@ -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). diff --git a/doc/pair_reax_c.html b/doc/pair_reax_c.html index 8d4fabb386..6767a7c75a 100644 --- a/doc/pair_reax_c.html +++ b/doc/pair_reax_c.html @@ -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: (Chenoweth et al., 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 command in the lo-level implementation details. The reax style is a @@ -272,4 +274,7 @@ will be 0.0.

(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). +

diff --git a/doc/pair_reax_c.txt b/doc/pair_reax_c.txt index 4fde669ed8..4529260705 100644 --- a/doc/pair_reax_c.txt +++ b/doc/pair_reax_c.txt @@ -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).