OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
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Create RBFE simulation run script #34

Closed IAlibay closed 4 weeks ago

IAlibay commented 1 month ago

We need to create a script that does the following:

IAlibay commented 1 month ago

Irfan owes residue name setting check for this.