[gmx-users] electric potential and electric field in 3d grid ?
g.Groenhof at chem.rug.nl
Wed Apr 30 13:12:00 CEST 2003
> 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.
> Is g_potential only doing averages in 1d?
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