August 14, 2020

Version 1.2.3 of Cassandra is available for download on GitHub.


June 23, 2016

Version 1.2 of Cassandra is available for download.
New features and changes in the code are listed in the release notes.

April 10, 2016

We are pleased to announce that a special workshop on using the Cassandra package will be held on the campus of the University of Notre Dame June 6-10, 2016. The workshop will be taught by Prof. Edward Maginn (Notre Dame), Prof. Jindal Shah (Oklahoma State), Dr. Ryan Mullen (Notre Dame), Eliseo Marin (Notre Dame) and Brian Yoo (Notre Dame). The workshop will focus on practical aspects of using Cassandra to conduct molecular modeling research. There will be many hands-on activities and opportunities for one-on-one help using the package.

Through the support of the National Science Foundation, we have a limited number of fellowships available to help defray travel costs. The workshop is free, but you must register. The registration page is here. There is only space for 25 participants, so don't delay. The registration deadline is May 10, 2016. The agenda of the workshop is posted below. If you have any questions, contact Ed Maginn (This email address is being protected from spambots. You need JavaScript enabled to view it.).

Cassandra Workshop Agenda

University of Notre Dame

Sunday, June 5, 2016, 3-6pm

Arrival and check-in, Cushing Hall of Engineering

Check in to residence hall (if you reserved a room)

Monday, June 6, 2016 (session starts at 9:00 am EDT

Welcome and introduction

Accessing computer cluster

Basics of statistical mechanics and ensembles

Introduction to the Metropolis Monte Carlo method

Simple Monte Carlo applications (integration, averaging, Ising model)


Tuesday, June 7, 2016 (session starts at 9:00 am EDT)

Force fields and how they are implemented in Cassandra

Monte Carlo moves used in Cassandra

Basic structure of a simulation – files required, output, fragment files

Using python scripts to help with simulation setup

Tutorials on canonical ensemble (NVT) simulations of simple systems


Wednesday, June 8, 2016 (session starts at 9:00 am EDT)

Configurational bias

Isothermal-isobaric (NPT) simulation examples

Grand canonical Monte Carlo (GCMC) simulation examples


Thursday, June 9, 2016 (session starts at 9:00 am EDT)

Gibbs ensemble and phase equilibria in NVT and NPT ensembles

Simulating adsorption in porous materials with GCMC


Friday, June 10, 2016 (session runs from 9:00 am to noon, EDT)

Advanced simulation methods

How to contribute source code to Cassandra


October 1, 2015

Version 1.1 of Cassandra has been released! New features in the code include:

1) Updates to the Grand Canonical Monte Carlo routines
2) Support for adsorption simulations of rigid materials such as zeolites and other porous materials
3) A graphical user interface to help create input files
4) Updated documentation and new examples
5) Support for Mie potentials and custom combining rules
6) Support for non-cubic and non-orthorhombic simulation boxes

Please go to the Download section to get a copy of the code. Edits and bug fixes to version 1.1 will be listed in the release notes as they are made.

Have fun!


July 2015

A poster on Cassandra was presented at FOMMS2015 by Eliseo Marin. Shown in the photo are Eliseo along with Ed Maginn and Jindal Shah. 

ed eliseo jindal FOMMS



Cassandra V1.0 is released at the 2014 AIChE annual meeting. 


Cassandra receives NSF funding for open source development