Li, C, H parameters for ReaxFF

Hi LAMMPS users,

I was wondering if anyone has a ffield.reax file already made for LAMMPS for the Li, C, H ReaxFF potential described in the article “Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF”, J. Phys. Chem. A, 2005?

If so, that would save me a lot of time (and possible errors) and be much appreciated.

Thank you,

Nick McNutt


authors of the paper should have the file.


“Mcnutt, Nicholas William (Nick)” <[email protected]…2805…> 26 марта 2014 г. 14:56:23 написал:

Did you read the appendix of the paper? I believe you can recreate your own file using the params reported there (plus digging into the included citations) . Even if you get the file from somebody else try going over making the file on your own. You can’t loose when you are in control.