[gmx-users] Dielectric constant

Berk Hess gmx3 at hotmail.com
Fri Aug 15 09:59:29 CEST 2008


What do you mean with dielectric-r?

In your mdp file epsilon_r should always be one.
If you use PME with epsilon_surface=0, then in g_dipoles
epsilonRF should also be 0 (infinity).


> Date: Fri, 15 Aug 2008 00:31:02 +0530
> From: avinashk.iit.kgp at gmail.com
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Dielectric constant
> Dear Users,
>                   Thanks Hess for your reply. However i have one
> question still in mind. Suppose I am simulating a electro-osmotic
> channel flow and the system is water. I will try to calculate the
> dielectric constant. What value of dielectric-r should i take. Should
> it be 80 or 1?
> Please help me.
> -- 
> Avinash Kumar.
> 4th year undergraduate,
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