[gmx-users] Epsilon_r

Justin Lemkul jalemkul at vt.edu
Mon Dec 17 14:23:15 CET 2018

On Mon, Dec 17, 2018 at 1:49 AM Shan Jayasinghe <
shanjayasinghe2011 at gmail.com> wrote:

> Dear Gromacs Users,
> How do we determine the epsilon_r for a MD simulation? If we do a MD
> simulation for a system with some molecules in water, what is the value for
> epsilon_r? Is it equal to the relative dielectric permittivity of water?

It is vacuum permittivity. Don't change it.





Justin A. Lemkul, Ph.D.

Assistant Professor

Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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