Making it Rain: Cloud-Based Molecular Simulations for Everyone

We present a user-friendly front-end for running molecular dynamics (MD) simulations using the OpenMM toolkit on the Google Colab framework. Our goals are (1) to highlight the usage of a cloud-computing scheme for educational purposes for a hands-on approach when learning MD simulations and (2) to exemplify how low-income research groups can perform MD simulations in the microsecond time scale. We hope this work facilitates teaching and learning of molecular simulation throughout the community.

Automated summary

This study aims to provide a user-friendly frontend for molecular dynamics simulations using the OpenMM toolkit on the Google Colab framework, emphasizing the use of cloud computing for educational and research purposes. By offering examples on performing MD simulations in the microsecond time scale, we aim to assist low-income research groups and promote the teaching and learning of molecular simulations within the community.