Long-range pressure correction for ReaxFF?

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1

Dear all,

I am trying to figure out if the long-range correction to pressure is
available for ReaxFF in LAMMPS. So far, my conclusion is that it is
not, but I wanted to check to make sure I have not missed something.
If that is the case, would it be possible to add it using the C6
coefficients of reax-lg, or is something else missing?

Thanks,
Ondrej

2

What is “long range correction to pressure”?

Reax/c has an option to include the reax-lg due to Goddard’s group, but not every reaxff force field description supports this option.

Ray

3

What is "long range correction to pressure"?

I mean the (often non-negligible) contribution to pressure that is due
to interactions beyond the cutoff, which can get included as an
analytic correction. For pair styles that support it (like plain LJ),
it is enabled using "pair_modify tail yes".

Reax/c has an option to include the reax-lg due to Goddard's group, but not
every reaxff force field description supports this option.

Yes, that I found and I am aware that the FF file needs two additional
parameters, but my understanding of the implementation is that this is
only pair contributions within the cutoff.

Ondrej

4

I see. Unfortunately pair_style reax/c does not support any pair_modify commands.

Ray