New! Cassandra V1.2 is available for download

New features include:

  • Damped shifted force method for computing long-range electrostatic energies (faster than Ewald)
  • Fixed errors in gfortran-compiled Cassandra that occured if:
    • attempting volume change moves with Ewald summation
    • generating ring fragment libraries
  • Added tail corrections for Mie potential
  • Standardized format of input and output files, including:
    • Each word of a section header begins with an initial capital, e.g. # Run_Name
    • Keywords and arguments are all lowercase, e.g. cubic, units steps, coul ewald

The format of some sections and keywords has changed from previous versions which will require slight modification to input files. For those familiar with previous versions of Cassandra, a few examples are given in the release notes. For a comprehensive listing of supported keywords and options, we refer you to the user guide.

We held a Cassandra workshop at Notre Dame in June 2016. Materials from the workshop (notes, example files and scripts) are posted under Documentation. Feel free to download and use these materials, but please give proper attribution if you publish or use the materials in your work.

We hope you find Cassandra V1.2 to be a helpful tool in your research. As always, you may communicate with us via the user forum.

 Note that the latest version was released 17 November, 2017. Please update to the latest version.


How to cite: 

If you use Cassandra for your research, please make sure to cite our paper:

Cassandra: An Open Source Monte Carlo Package for Molecular Simulation", Jindal K. Shah, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen,Brian P. Keene, Sandip Khan, Andrew S. Paluch, Neeraj Rai, Lucienne L. Romanielo, Thomas W. Rosch, Brian Yoo, and Edward J. Maginn, Journal of Computational Chemistry 2017, 38, 1727–1739