[ESPResSo-users] Getting interaction energy between two groups of particles

[Clemens Jochum]

Dear all,

I have a system of two dendrimers (consisting of espresso particles) and
I want to calculate the total interaction energy between particles of
dendrimer A and particles of dendrimer B without taking into account the
interaction within the individual dendrimers (particles of dendrimer A
with other particles of dendrimer A, particles of dendrimer B with other
particles of dendrimer B). Is there some method in espresso to achieve
this? So far I only found ways to calculate the total system energy.

Also, I think the documentation for Electrostatics/Debye-Hueckel has a
little mistake in it. It is stated [1] that the prefactor is defined by
Eq. (1), where the factor e_0^2 is missing in order to satisfy the
following relation with the Bjerrum length. I suspect that the prefactor
definition for the Debye-Hueckel potential [2] also needs this missing
factor.

Best,
Clemens

[1] http://espressomd.org/html/doc/electrostatics.html?#electrostatics
[2]
http://espressomd.org/html/doc/electrostatics.html?#debye-huckel-potential