[AMBER] The conversion between V and kcal/(molAe) in external electric field.

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From: 郭家藩 via AMBER <amber.ambermd.org>
Date: Tue, 1 Aug 2023 15:30:01 +0000

Dear Users,

I want to apply an external electric field during MD simulations. I'm confused by the units kcal/(mol*A*e) and parameter settings in external electric field.
What is the kcal/(mol*A*e) means? What is the relationship with voltage in reality? The conversion between V and kcal/(mol*A*e)?
How to understand “the x, y, z (efx, efy, efz) components are scaled to box size” when efn=1?
How to use “efphase” and “effreq” to set external electric field over time?

I will appreciate if someone could provide me some advices or references.

Best regards
Jiafan, Guo

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Received on Tue Aug 01 2023 - 09:00:02 PDT

[AMBER] The conversion between V and kcal/(mol*A*e) in external electric field.

[AMBER] The conversion between V and kcal/(molAe) in external electric field.