Making it rain: cloud-based molecular simulations for everyone

16 August 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We present a user-friendly front-end for running molecular dynamics (MD) simulations using 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 timescale. We hope this work facilitates teaching and learning of molecular simulation throughout the community.

Keywords

Molecular Dynamics
Google Colab
OpenMM
cloud-computing

Supplementary weblinks

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