[lammps-users] set charge and fix qeq/reaxff

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1

Hi LAMMPS developers and users,

Let’s say I want to define a charge on an isolated system (non pbc) via
set type 1 charge [some value], to perform a subsequent charge equilibration with fix qeq/reaxff. After running some tests I found an issue: I was expecting, as result, an equilibrated charge distribution having a net charge as defined at the beginning of the simulation, however what I get is net charge equal to zero, always. Is this an intended behavior? Am I missing something?

With kind regards,

Luis

2

If I remember correctly, this has been discussed before and is the expected behavior. You should check the mailing list archives.

3

Found it. Thanks Axel!

With kind regards,

Luis