qeq/reax - print calculated charges

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1

Hi,

I’m using fix qeq/reax was wondering if there is a way to print the calculated charges to a file. I know in the documentation it states:

“No information about this fix is written to binary restart files. No global scalar or vector or per-atom quantities are stored by this fix for access by various output commands. No parameter of this fix can be used with the start/stop keywords of the run command”

but was wondering if there is a way to get around this so I can double check charges.

Thanks

2

A dump file?

3

Hi John Doe,

In addition to dumping per-atom charges, you can also look at
/examples/comb on how to thermo output per-type charges.

Ray