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).