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.FeOH3	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
ffield.reax.Fe_O_C_H	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
in.FeOH3	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.feoh.18Feb11.linux.1	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
log.reaxc.feoh.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.

Fe/O/H

     The follow information is reproduced from:

     "Aryanpour, M.; van Duin, A. C. T.; Kubicki, 
     J. D. J. Phys. Chem. A 2010, 114, 6298-6307"

     - The initial force field parameters for the 
     Fe-Fe parameters were taken from an 
     earlier force field development 
     project on bulk-iron metal, based on 
     DFT-calculations on antiferromagnetic 
     BCC and FCC. The DFT data can 
     be found in Ref 31 of the above-mentioned manuscript. 
     The O/H parameters were taken from the ReaxFF bulk 
     water description. The Fe/Fe and O/H parameters were 
     kept fixed to these initial values,
     whereas the Fe/O parameters were reoptimized 
     against the quantum mechanical results 
     presented in the above-mentioned manuscript.

     - Detailed information on the force field parameters 
     is given in the supporting information of the above mentioned
     manuscript.