lammps

History

Axel Kohlmeyer 00be75e084 update example inputs and logs for change in ReaxFF required name		2023-11-30 10:31:08 -05:00
..
README	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
data.VOH	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
ffield.reax.V_O_C_H	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00
in.VOH	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
lmp_control	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
log.30Nov23.VOH.g++.1	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
log.30Nov23.VOH.g++.4	update example inputs and logs for change in ReaxFF required name	2023-11-30 10:31:08 -05:00
param.qeq	general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"	2021-07-21 21:52:25 -04:00

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).