[gmx-users] Electric field, potential, dielectric constant

[Ran Friedman]

Hi,
You may want to use a Poisson-Boltzmann solver, e.g., APBS for this purpose.
Ran

Vladimir Lankevich wrote:
> Dear Gromacs Users,
>
> I have several questions about electrostatics in Gromacs.
> I am simulating two proteins in water, separated by certain distance,
> and was interested in their electrostatic interactions.
>
> I was wondering if Gromacs can calculate and show me values of
> electric field or electric potential at any point within the volume.
> If yes, how can this be done?
>
> I looked through the manual and did not find much. I tried using
> g_potential, but it only gives me ten values for electric field (if I
> use 10 slices, and particular direction).
> This confused me, because I thought that in the system each coordinate
> would have different electric field.
> How should I interpret the results of g_potential?
>
> Also, can I use Gromacs to compute dielectric constant of a particular
> region within the volume? How can I do that?
>
> Thank you very much!!
>
> Cheers,
> Vladimir