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). +