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[ESPResSo-users] Getting interaction energy between two groups of partic
From: |
Clemens Jochum |
Subject: |
[ESPResSo-users] Getting interaction energy between two groups of particles |
Date: |
Fri, 16 Mar 2018 16:57:33 +0100 |
User-agent: |
Mozilla/5.0 (X11; Linux x86_64; rv:52.0) Gecko/20100101 Thunderbird/52.6.0 |
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
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