Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/examples/reax/Fluorographene
666de878addclammps-icms

Compare
Back to HEAD
History

Fluorographene

README
data.FC
dumpnpt.xyz
ffield.reax.FC
in.FC
log.FC

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.
c4science · Help