lammps/examples/reax/AB
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.AB Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
ffield.reax.AB Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
in.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
lmp_control Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
log.reaxc.ab.18Feb11.linux.1 Added some new ReaxFF examples 2011-02-19 03:56:58 +00:00
log.reaxc.ab.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.

Ammonia Borane:

     The follow information is reproduced from:
 
     "Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; 
     Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492"

   - QM data were generated describing the single and 
   (if relevant) double and triple bond dissociation 
   for all B/N/O/H combinations. These data were used 
   to derive initial ReaxFF bond parameters, and all 
   calculations were performed using DFT with the B3LYP 
   functional and the Pople 6-311G** basis set.

   - The training set was then extended with QM data 
   describing angular distortions in a set of small 
   AB-related (AB = H3N-BH3) molecules. These data 
   were used to derive the initial ReaxFF angular 
   parameters.

   - The training set was extended with reaction barriers 
   for key reaction steps such as H2 release 
   from AB, dimerization of H2B-NH2 and reaction 
   energies associated with H2 release from AB and with AB 
   oxidation.