CHARMM Development Project Forums User Discussion & Questions Molecular Dynamics How to output charge of atoms during simulation

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