Hi LAMMPS developers and users,
I have installed the latest patch release dated 27 October 2021, mainly to explore the electric field effects on charge equilibration, with qeq/reaxff and with the new fix acks2/reaff. I have started with the examples available in the package, specifically in lammps/examples/reaxff/water. By comparing reaxff files (acks2_ff.water and qeq_ff.water), I see that those files only differ in two parameter values, specifically on line 37 (softness in acks2_ff.water) and a value on the H block.
My questions: if I want to use an arbitrary reaxff file (like those available in https://www.scm.com/doc/ReaxFF/Included_Forcefields.html) with the new fix acks2/reaxff, should I modify it in order to include a softness value? If so, how do I determine that value? and, should I also modify that value on the H block?
With kind regards,