Release v1.1: CHARMM support and polymers tacticity | August 18 2021
New pysimm release improves work with CHARMM and adds the automatic typing for the standard CGenFF parameters.
Additionally, we improved our 'Random Walk' application which now can build you a polymer chain with preset tacticity. The usage of new random walk features is highlighted in the Jupyter notebook in one of the examples.
PySIMM version 1.0 release | May 06 2020
We are happy to present a new update of PySIMM featuring important compatibility with Python 3.x interpreters; particularly the API was extensively tested with 3.6 and 3.7 Python versions. Detailed release notes for the new API version are available under this link.

The new release is tagged as version 1.0 that indicates for us a major update with multiple changes that were cumulatively introduced since the initial 0.1 release of the API. We are glad that PySIMM project is improving with the help of developers, testers, and everybody who uses it!
Zeo++ interface in new version 0.2.3 | September 20 2019
In the release, we introduce an interface to Zeo++, a software package for geometrical and topological analysis of models of microporous materials. Additionally, the release contains a new example that describes automatic Monte Carlo simulations combined with PyIAST code for analysis of calculated adsorption isotherms.
Bugfix: v0.2.2 | February 22 2019
We have fixed a critical bug when running Monte Carlo simulations using cassandra, when the particle types in your molecule system have not been assigned names. Normally this should not occur, but when the LAMMPS data file comes from an outside source, we now raise an error and stop the job execution.
We are excited to announce the release of the newest version of pysimm (v0.2.1) | January 16 2019
The new pysimm release has important improvements in the combined MC/MD application, and changes have also been made that allow for easier and more versatile setup of molecular simulations with pysimm. You can learn more at:
v0.2 released! | February 19 2018
We have released pysimm version 0.2. This release introduces an interface to CASSANDRA, a Monte Carlo simulation package developed in the Maginn group.

This enables a new type of hybrid MC/MD workflow, useful in studying the sorption-relaxation of nanoporous materials. Take a look at examples 9 and 10 in the source code repository for more information.
Sign up to receive email updates | October 27 2017
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New Website Launched! | October 18 2017
We launched our new website!