Runs at constant voltage!

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Michela Benazzi

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Apr 24, 2025, 1:07:57 AMApr 24

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Hello everyone,

I have posted here before regarding MD of electrochemical systems ran at potentiostatic/constant voltage settings. I am uncertain of how to run MD using a single constant voltage for my periodic unit cell. From my understanding:

PERIODIC_EFIELD can have a constant electric field value, but that still means that the potential is varying with space.
EXTERNAL_POTENTIAL requires a functional that uses space coordinates, so I still cannot use for runs at a constant applied voltage.

Are there any work arounds for anyone who has needed to replicate potentiostatic experiments? Am I better off just adding electrons to the system manually using CHARGE?

--> adding electrons manually, I think the next step would be to extract the electrostatic potential, but to be honest it seems to be a very roundabout, incorrect way to derive potential. And it would require me to blindly test different # added electrons before finding my target potential.

I would love to know what has worked for other electrochemistry people before. Thank you!

Michela