Hi Bernd,

the dielectric energy is Ediel = 1/2 f(eps) q * phi(sol)

with:

f(eps) = (eps-1)/(eps+0.5)

eps = dielectric constant

q = vector of screening charges on the segments

phi(sol) = vector of solute potential on the segments

* = dot product

this can be written as:

Ediel = -1/2 f(eps) q A q

with:

A = coulomb matrix of the charge-charge (screening charges on the segments) interactions.

So, if you like to get something like q A q or 1/2 q A q, the value can be easily calculated form Ediel.

You can find a few more more formulae at:

page 134

http://zam581.zam.kfa-juelich.de/nic-series/volume25/nic-series-band25.pdfHope this helps,

Michael