Charge equilibration in reax/c/kk

I searched through the mailing list repository and the 30Jul2016 LAMMPS manual for information on what charge equilibration scheme was used in the Kokkos reax implementation.

I found some discussion about various schemes, including ACKS2, but no firm definition as to what had been implemented.

Is ACKS2 implemented in the current Kokkos reax code?

Thanks

Jim

I searched through the mailing list repository and the 30Jul2016 LAMMPS manual for information on what charge equilibration scheme was used in the Kokkos reax implementation.

I found some discussion about various schemes, including ACKS2, but no firm definition as to what had been implemented.

Is ACKS2 implemented in the current Kokkos reax code?

Thanks

Jim

It is the exact same algorithm as used in USER-REAXC/fix_qeq_reax.cpp. Not sure what it is called though.

Stan

Ray and Stan,

Thanks for your replies.

Jim

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