lammps

History

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.VOH	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
ffield.reax.V_O_C_H	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
in.VOH	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.voh.18Feb11.linux.1	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
log.reaxc.voh.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.

V/O
     The follow information is reproduced from:

     "Chenoweth, K.; van Duin A.C.T.; Persson, P.; 
     Cheng M.J.; Oxgaard, J.; Goddard W.A. 
     J. Phys. Chem. C, 2008, 112, 14645-14654."

     - The ReaxFF force field parameters have been fit 
     to a large quantum mechanics (QM) training set containing over 700 
     structures and energetics related to bond dissociations, angle 
     and dihedral distortions, and reactions between hydrocarbons 
     and vanadium oxide clusters. In addition, the training set 
     contains charge distributions for small vanadium oxide clusters 
     and the stabilities of condensed-phase systems 
     including V2O5, VO2, and V2O3 in addition to metallic V (V0).