lammps/examples/reax/RDX
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
..
README Added README files to subdirectories 2011-02-21 19:01:30 +00:00
data.RDX Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
ffield.reax.rdx Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
in.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
lmp_control Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
log.reaxc.rdx.18Feb11.linux.1 Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
log.reaxc.rdx.18Feb11.linux.4 Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
param.qeq Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00

README

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.

RDX/High Energy C/H/O/N:

     The follow information is reproduced from:

     "Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; 
     Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett. 
     2003, 91, 098301"

     "Strachan, A.; Kober, E.; van Duin, A. C. T.; 
     Oxgaard, J.; Goddard III, W. A. J. Chem. Phys. 
     2005, 122, 054502"

     "Zhang, L.; van Duin, A.C.T.; Zybin, S.; 
     Goddard, W.A. J. Phys. Chem. B 2009, 113, 10770-10778"

     "Zhang, L.; Zybin, S.; van Duin, A.C.T.; Dasgupta, S.; 
     Goddard, W.A.; Kober, E. J. Phys. Chem. A. 2009, 
     113, 10619-10640"

     - The parameters of the nitramine ReaxFF are based 
     on a large number of ab initio QM calculations. 
     Over 40 reactions and over 1600 equilibrated molecules 
     have been used; they are designed to characterize 
     the atomic interactions under various environments 
     likely and unlikely high energy each atom can encounter. 
     The training set contains bond breaking and compression 
     curves for all possible bonds, angle and torsion bending 
     data for all possible cases, as well as crystal 
     data.

     - Please see the supplemental material from 
     Phys. Rev. Lett. 2003, 91, 098301 
     for a detailed description of the 
     parameterization of this force field.