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[ESPResSo] dipoles with fixed orientation
From: |
Valera, Manuel |
Subject: |
[ESPResSo] dipoles with fixed orientation |
Date: |
Wed, 27 Jan 2010 08:05:41 -0500 |
Greetings to all,
I have a quick question and I was wondering if there is a way to do this in
Espresso.
I am working with a system of spherical particles interacting with a lennard
jones potential. The particles have an embedded dipole with a fixed orientation
in space, i.e. all the dipoles point in the z direction and the dipole
potential is simple
U(r,t)=mu*(1-3cos(t)^2)/r^3
where r is the separation between 2 particles and t is the angle between r and
the z axis.
This is a long range potential that needs to be handle with either Ewald or
other similar techniques. Espresso has a magnetostatic interaction that could
be used in this case if there is a way to fix the orientation of the dipoles
and suppressed the rotation.
Is there a way to use the magnetostatic potential (Equation 5.24 in the users
guide) to accomplish this?
Thanks in advance for all your help.
cheers,
Manuel Valera
- [ESPResSo] dipoles with fixed orientation,
Valera, Manuel <=