qeq/reax - print calculated charges


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.


A dump file?

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.