Maybe look into Molecular dynamics? https://www.ncbi.nlm.nih.gov/pmc/articles/PM... | Hacker News

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haihaibye on June 3, 2022 | parent | context | favorite | on: Science needs more research software engineers

Maybe look into Molecular dynamics?

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6209097/

Not an expert but this looks like the most popular repo:

https://github.com/gromacs/gromacs

Good luck!

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