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.
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!
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.
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.
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:
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.
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