Getting Started

PySAGES is designed to seamlessly integrate with your existing simulations. For an easy start, we prepared examples in Google Colab notebooks, which provide access to a working simulation environment and GPU hardware. For example, you can use PySAGES with HOOMD-blue to run a simple umbrella sampling simulation. Or, you can use PySAGES with OpenMM to explore the free energy landscape of the conformational space of alanine dipeptide via harmonic biasing. Using the notebooks enables you to get started with PySAGES without any installation. However, for a more productive deployment, we recommend a local installation instead.

We offer more examples, in the form of both Google Colab notebooks and scripts, for locally installed PySAGES in the examples path within the GitHub repository.