Dear all,
in J. Phys. Chem. A, 2011, 115, 11016-11022, Liu et al. report a dispersion correction to ReaxFF which consists of an additional energy, i.e. long-range correction term E_lg.
Is there a chance that the resulting ReaxFF-lg force field will be available in lammps in the near future?
Thank you very much and best regards
Gabriele
Dear all,
in J. Phys. Chem. A, 2011, 115, 11016-11022, Liu et al. report a dispersion
correction to ReaxFF which consists of an additional energy, i.e. long-range
correction term E_lg.Is there a chance that the resulting ReaxFF-lg force field will be available
in lammps in the near future?
I may be stating the obvious here, but experience tells me that
requested features are the most likely to appear, if the requestor
takes care of the implementation. The structure of usually makes it
pretty easy to add new features.
Axel
Is it any different from the usual LJ tail corrections? If not,
you can easily add it in by hand. It's just an analytic expression.
Steve