fix qeq/comb using multiple groups

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1

Hi,

I'm currently trying to use fix qeq/comb on a complex system, where I only want to equilibrate the charges from two spatially separated groups of atoms. I originally wanted to use two fix qeq/comb commands, one on each group, but this does'nt seem to be working - only the last fix qeq/comb command is taken into account, and I guess it's probably intended.

So would it be correct to use the union of the groups as the argument of a unique fix qeq/comb command? Assuming that both groups have absolutely no interaction with one another.

Thanks,
Arthur

2

In fact I can answer my own question since I've just did the test: that seems to work. The charge distributions obtained on each group are the same as when simulating the groups individually.

Arthur