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.ZnOH2	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
ffield.reax.ZnOH	Updated ReaxFF ZnO citation	2013-01-25 20:01:07 +00:00
in.ZnOH2	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.znoh.18Feb11.linux.1	Added some new ReaxFF examples	2011-02-19 03:56:58 +00:00
log.reaxc.znoh.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.

Zn/O/H:

     The follow information is reproduced from:

     "Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. 
     Surface Science 2008, 602, 1020-1031."

     "Raymand, D.; van Duin, A. C. T.; Spangberg, D.; 
     Goddard, W. A.; Hermansson, K. Surface Science 
     2010, 604, 9-10, 741-752."

     - Based on QM calculations for Zn(s), ZnO(s), 
     and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], 
     ReaxFF parameters were generated for Zn-O and 
     Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, 
     O-Zn-Zn and Zn-O-H valence angle energies.

     - QM calculations were performed for the four 
     crystal polymorphs of the wurtzite, zincblende, 
     rocksalt and caesium chloride structures 
     (the structures are also referred to as h-ZnS, 
     c-ZnS, NaCl and CsCl, respectively).