[ALPS-users] Long-range electrostatic interactions - Ewald Summation

[McMahon, Andrew P]

Hi all,


Forgive previous email, have now installed the ALPS package and I have tutorials etc running.


I am trying to develop a classical Monte Carlo simulation with long range dipole-dipole interactions, the energy of which will be calculated through an Ewald summation - does anyone have any advice on how best to approach this through ALPS (I don't want to reinvent the wheel if there is already a way to do it in the package)?


I suppose I can just create my own classes and energy methods in a similar fashion to this example http://alps.comp-phys.org/mediawiki/index.php/Tutorials:Code-01_Python, where the developer defines the energy update, is this how you would recommend I do it? I'm trying to think of the most efficient way from a development point of view.


Thanks all, great package by the way,

Andy McMahon.


-----------------------------------------------
Andrew P. McMahon
Theory and Simulation of Materials
Imperial College London
andrew.mcmahon13 at imperial.ac.uk
------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.phys.ethz.ch/pipermail/comp-phys-alps-users/attachments/20170514/a031ec23/attachment.html>