From e7f6d3b60cbc8ec8f7a4cb37f694c5fd4f9a9899 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
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
--
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