lammps

History

sjplimp a290cc6874 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa		2011-03-26 23:02:38 +00:00
..
AB	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
Au_O	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
CHO	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
Fe_O_H	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
RDX	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
V_O_H	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
Zn_O_H	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
README	Added README files to subdirectories	2011-02-21 19:01:30 +00:00
control.reax_c.tatb	Tweaked TATB output	2010-11-11 23:15:46 +00:00
data.rdx	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2583 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2009-02-12 21:03:10 +00:00
data.tatb	Added fix write/reax/bonds and reordered TATB atoms	2009-04-30 17:01:34 +00:00
ffield.reax	Modified pair_styles reax and reax/c	2010-10-26 20:58:41 +00:00
in.reax.rdx	Added potential gradient columns	2010-11-05 23:57:29 +00:00
in.reax.tatb	Added potential gradient columns	2010-11-05 23:57:29 +00:00
in.reaxc.rdx	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5851 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 22:44:59 +00:00
in.reaxc.tatb	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5851 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 22:44:59 +00:00
log.reax.rdx.28Mar11.linux.1	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.reax.rdx.28Mar11.linux.4	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.reax.tatb.28Mar11.linux.1	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.reax.tatb.28Mar11.linux.4	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.reaxc.rdx.28Mar11.linux.1	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.reaxc.rdx.28Mar11.linux.4	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.reaxc.tatb.28Mar11.linux.1	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.reaxc.tatb.28Mar11.linux.4	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00

README

This directory contains input files for two ReaxFF
simulations (RDX and TATB crystals) using a 
generic hydrocarbon ReaxFF parameter file.
Input files based on pair_style reax and pair_style
reax/c are provided.

In addition, each subdirectory 
contains validated parameter files for a particular
published version of ReaxFF. In all cases, the examples
use pair_style reax/c.

Disclaimer:  Using these force fields for systems they 
have not been explicitly trained against may produce
unrealistic results.  Please see the README file in 
each subdirectory for more detailed information.

AB (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 (Gold-Oxygen): Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437

CHO (C/H/O combustion): Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.

Fe_O_C_H (Fe/O/water): Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307

RDX (Nitramines RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301

V_O_H (Vanadium V/O/C/H potential): Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. 

Zn_O_H (Water/Zinc): Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.