[gmx-users] electric potential and electric field in 3d grid ?

[Gerrit Groenhof]

Hi Markus,

> Is it possible to calculte electric potential and electric field
> in a (rectancular) 3d grid using Gromacs-package?
> 
> Or even at a single xyz position in space?

Well, I think you don't even need to modify the program for that.
What if you define a new atom that has no LJ, but only a charge of 
+1. You can place it whereever you want in the simulation box. Then you
can create a separate enery group for this probe atom and the interaction
energy of this atom with the rest is the elec potential at that point I think.
The field is
the force divided by some of those constants. Thi smight be too simple though,
it just came up when reading your email.

Anyway, think about it.

Good luck,

Gerrit


> 
> Is g_potential only doing averages in 1d?