Article Synopsis
- Developed a user-friendly front-end for conducting molecular dynamics simulations with OpenMM on Google Colab.
- Aims to promote cloud-computing for educational purposes, enabling hands-on learning of MD simulations.
- Supports low-income research groups by allowing them to perform microsecond-scale MD simulations effectively.
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Article Abstract
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.
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| http://dx.doi.org/10.1021/acs.jcim.1c00998 | DOI Listing |
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