Add short MD simulation utility script

OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts

https://industrybenchmarks2024.readthedocs.io/en/latest/

MIT License

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Add short MD simulation utility script #4

Closed IAlibay closed 2 months ago

IAlibay commented 2 months ago

We need a utility script that will run a very short simulation and check that a given PDB input, and optionally cofator SDF, will be correctly ingested and simulated by OpenFE.