The pair style computes the ReaxFF potential of van Duin, Goddard and co-workers. ReaxFF uses distance-dependent bond-order functions to represent the contributions of chemical bonding to the potential -energy. Details of the ReaxFF and its interatomic potential energy -calculation are given in the following publications: (van Duin -2001) and (van Duin 2003). +energy. There is more than one version of ReaxFF. The version +implemented in LAMMPS uses the functional forms and parameters +documented in the supplemental information of the 2008 +(Chenoweth) paper. This functional form is essentialy +unchanged since the new terms and modifications presented in the 2005 +(Strachan) paper, but it is different than the earlier +2003 (van Duin) paper.
LAMMPS provides a ReaxFF potential file in its potentials dir, namely potentials/ffield.reax. Its format is identical to that used by van @@ -131,14 +135,19 @@ do this.
(van Duin 2001) van Duin, Dasgupta, Lorant, Goddard -Journal of Physical Chemistry A, 105, 9396-9409 (2001). +
(Chenoweth) Chenoweth, van Duin, and Goddard III, +Journal of Physical Chemistry A, 112, 1040-1053 (2008).
- + -(van Duin 2003) van Duin, Strachan, Stewman, Zhang, Xu, Goddard, +
(Strachan) Strachan, Kober, van Duin, +Journal of Chemical Physics, 122, 054502 (2005). +
+ + +(van Duin) van Duin, Strachan, Stweman, et al Journal of Physical Chemistry A, 107, 3803-3811 (2003).
diff --git a/doc/pair_reax.txt b/doc/pair_reax.txt index c7a1d3313b..f7357db459 100644 --- a/doc/pair_reax.txt +++ b/doc/pair_reax.txt @@ -26,10 +26,13 @@ pair_coeff * * ffield.reax C H O N :pre The pair style computes the ReaxFF potential of van Duin, Goddard and co-workers. ReaxFF uses distance-dependent bond-order functions to represent the contributions of chemical bonding to the potential -energy. There is more than one version of ReaxFF. The version implemented -in LAMMPS uses the functional forms and parameters documented in the -supplemental information of the following paper: "(Chenoweth, -van Duin and Goddard 2008)"_#Chenoweth_2008. +energy. There is more than one version of ReaxFF. The version +implemented in LAMMPS uses the functional forms and parameters +documented in the supplemental information of the 2008 +"(Chenoweth)"_#Chenoweth paper. This functional form is essentialy +unchanged since the new terms and modifications presented in the 2005 +"(Strachan)"_#Strachan paper, but it is different than the earlier +2003 "(van Duin)"_#vanDuin paper. LAMMPS provides a ReaxFF potential file in its potentials dir, namely potentials/ffield.reax. Its format is identical to that used by van @@ -129,6 +132,14 @@ do this. :line -:link(Chenoweth_2008) -[(Chenoweth 2008)] Chenoweth, van Duin and Goddard III, +:link(Chenoweth) +[(Chenoweth)] Chenoweth, van Duin, and Goddard III, Journal of Physical Chemistry A, 112, 1040-1053 (2008). + +:link(Strachan) +[(Strachan)] Strachan, Kober, van Duin, +Journal of Chemical Physics, 122, 054502 (2005). + +:link(vanDuin) +[(van Duin)] van Duin, Strachan, Stweman, et al +Journal of Physical Chemistry A, 107, 3803-3811 (2003).