From f9c3f5b405a55816c8e829fca0e9da4a6f323ec8 Mon Sep 17 00:00:00 2001 From: athomps Date: Fri, 5 Nov 2010 23:59:51 +0000 Subject: [PATCH] Added potential gradient columns git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5225 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- potentials/README.reax | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/potentials/README.reax b/potentials/README.reax index 2de7ecec17..cc259c8cc1 100644 --- a/potentials/README.reax +++ b/potentials/README.reax @@ -2,6 +2,14 @@ Different parameterization of the ReaxFF potential have been used in different published works. A small number of these are provided in the LAMMPS potentials directory, in the form of ffield.reax.[label] files. These can be used with the pair_styles reax and reax/c. + +For pair_style reax, the command should be as follows: + +# reax args: hbcut hbnewflag tripflag precision +pair_style reax 6.0 0 1 1.0e-6 + +except as described below. + The mapping from parameter files to publication is as follows: ffield.reax is the same as ffield.reax.mattson @@ -20,12 +28,14 @@ Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009). ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) +This version requires hbnewflag = 1 Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations, Journal of Physical Chemistry B 113, 10619-10640 ffield.reax.cho: c/h/o combustion force field November 2006 CHO +This version requires tripflag = 0 and hbnewflag = 1 "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and