OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
8 stars 18 forks source link

Add prepared systems by JB #90

Closed jbluck closed 2 months ago

jbluck commented 3 months ago

All pass the validation script

Input submission checklist

For each submitted directory:

Summary of changes

For IRAK4, the charged ligands were kept and the neutral ligands discarded.

Licensing agreement