diff --git a/doc/fix_qeq_reax.html b/doc/fix_qeq_reax.html index 5f22090a0b..7c53630d11 100644 --- a/doc/fix_qeq_reax.html +++ b/doc/fix_qeq_reax.html @@ -29,16 +29,16 @@ fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq

Description:

-

Perform the charge equilibration (QEq) method as described in (Rappe -and Goddard, 1991) and formulated in (Nakano, -1997). It is typically used in conjunction with the -ReaxFF force field model as implemented in the pair_style -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. +

Perform the charge equilibration (QEq) method as described in (Rappe +and Goddard) and formulated in (Nakano). It is +typically used in conjunction with the ReaxFF force field model as +implemented in the pair_style 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 @@ -89,17 +89,18 @@ be used for periodic cell dimensions less than 10 angstroms.


- +

(Rappe) Rappe and Goddard III, Journal of Physical Chemistry, 105, 3358-3363 (1991).

- +

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

-

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

(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 145f4aea30..a89163d5b3 100644 --- a/doc/fix_qeq_reax.txt +++ b/doc/fix_qeq_reax.txt @@ -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).