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lammps/examples/reax
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athomps 9659cf6739 Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 		2013-03-04 19:42:18 +00:00
..
AB Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
Au_O Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
CHO Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
Fe_O_H Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
RDX Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
V_O_H Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
Zn_O_H Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:42:18 +00:00
README Updated ReaxFF ZnO citation 2013-01-25 19:39:24 +00:00
control.reax_c.rdx ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
control.reax_c.tatb ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +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 ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
in.reax.rdx ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
in.reax.tatb ffield.reax made identical to ffield.reax.rdx 2012-03-23 23:25:46 +00:00
in.reaxc.rdx Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:19:54 +00:00
in.reaxc.tatb Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 2013-03-04 19:19:54 +00:00
log.reax.rdx.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reax.rdx.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reax.tatb.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reax.tatb.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.rdx.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.rdx.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.tatb.18Feb13.linux.1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
log.reaxc.tatb.18Feb13.linux.4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00

README 

This directory contains input files for two short ReaxFF
simulations (RDX and TATB crystals) using the ReaxFF 
parameterization developed for nitramines. The parameter
file ffield.reax is the same as that in subdirectory RDX
(see below). Input files for both 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.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.