From e7f6d3b60cbc8ec8f7a4cb37f694c5fd4f9a9899 Mon Sep 17 00:00:00 2001 From: athomps Date: Fri, 17 May 2013 15:06:33 +0000 Subject: [PATCH] Added ReaxFF.lg citation git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9888 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- potentials/README.reax | 2 ++ potentials/ffield.reax.lg | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/potentials/README.reax b/potentials/README.reax index 76275ff654..f92416d1ef 100644 --- a/potentials/README.reax +++ b/potentials/README.reax @@ -60,3 +60,5 @@ Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752. + +ffield.reax.lg: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011). diff --git a/potentials/ffield.reax.lg b/potentials/ffield.reax.lg index b303b0acbd..8a9e7fdfaa 100644 --- a/potentials/ffield.reax.lg +++ b/potentials/ffield.reax.lg @@ -1,4 +1,4 @@ -Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+DMNA-barrier+innervdWaa +Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011). 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.4514 !Overcoordination parameter