[lammps-users] reaxff

Hello all,

I am trying to use the reaxff force field available in lammps for modeling chemical reaction of hydrocarbon gases. According to the paper by Chenoweth, van Duin & Goddard (J. Phys. Chem. A 2008) the reaxff force field was expanded to do such a thing. However, my concern and question is that the force field provided with lammps is not the “expanded” version documented in their 2008 paper? Can anyone verify this for me? Thanks,


Probably not, but I'll let Aidan answer.



I have not looked at the 2008 paper. I may be that there are some small
differences between the LAMMPS ReaxFF file the new paper. The best ways to
deal with this are:

1. Run some tests, comparing with the results published in the paper
2. Ask the authors of the paper what they used.