lammps

History

sjplimp dd122f6a0b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa		2014-01-30 22:50:33 +00:00
..
README	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-01-29 15:24:10 +00:00
data.FC	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-01-29 15:24:10 +00:00
ffield.reax.FC	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-01-29 15:24:10 +00:00
in.FC	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11405 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-01-30 22:03:01 +00:00
log.reaxc.FC.1Feb14.linux.1	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-01-30 22:50:33 +00:00
log.reaxc.FC.1Feb14.linux.4	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2014-01-30 22:50:33 +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.

F/C/H
     The follow information is reproduced from:

     "C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)."

     - The ReaxFF force field parameters have been fit 
     to a large quantum mechanics (QM) training set containing 
     monolayer of fluorographene at various temperature.