CHARMM Development Project
Hello Charmm users,

I am simulating a drude system with external electric field. I wonder how to output charges of every atom during simulation when the electric field is on? Or, is a post-analyzing possible by analyzing the dcd file if it contains charge information.


Pull efield command
dyna command
(Show charge command)
pull off
I don't think the charges change in a Drude simulation; the position of the Drude particle changes, but not its charge.
You could compute molecular dipoles via post-processing via CORREL
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