From caeb58a5eb18910c7e6aff3516cd5fb218b6c290 Mon Sep 17 00:00:00 2001 From: athomps Date: Mon, 21 Feb 2011 17:10:03 +0000 Subject: [PATCH] Tweaked README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5677 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/README | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/examples/reax/README b/examples/reax/README index 20e2856cf1..66aa5c22d7 100644 --- a/examples/reax/README +++ b/examples/reax/README @@ -9,13 +9,12 @@ contains validated parameter files for a particular published version of ReaxFF. In all cases, the examples use pair_style reax/c. -CHO: Reactive MD-force field c/h/o combustion force field -This version requires tripflag = 0 and hbnewflag = 1 - AB: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492 Au_O: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437 +CHO: Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053. + Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307 RDX: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301