How can I get a non-neutral charge with qeq/reax

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1

Dear all,
I would like to calculate a system with net charge in it with reaxff as the case of Cl- in 216H2O in this paper. However, I am not sure how to specify a net charge in reaxff calculation in lammps.

http://pubs.acs.org/doi/abs/10.1021/jp9090415

Is it possible to do it in lammps?

Thanks,
Yi

2

Dear all,
I would like to calculate a system with net charge in it with reaxff as the
case of Cl- in 216H2O in this paper. However, I am not sure how to specify a
net charge in reaxff calculation in lammps.

http://pubs.acs.org/doi/abs/10.1021/jp9090415

Is it possible to do it in lammps?

have you searched the mailing list archives? i think this question has
been asked (and answered) before and the answer was "no", if i
remember correctly. check out the archives to make certain and for the
reasons.

axel.

3

Hi Axel,
Thank you for point out this.

http://lammps.sandia.gov/threads/msg23164.html

It seems it can do it with some modification of the code.

I will try it and post the results.

Yi

4

Follow up:
it works when I use qsum instead of qtot in the line I listed below. It is because of the communication for cg solver will accumulate it again. With such constraint instead of fixed it to 0, the convergence criteria has to be larger (1e-10 works for me).

in pair_reax.cpp: