Quick follow up to the paper: here is GOAT doing a conformational search of a ligand on a protein pocket, including a few waters. The protein was frozen but does not need to be.

All done in ORCA6 using QM/MM for the PES.

Have fun with it! 😀 #compchemsky 🧪

onlinelibrary.wiley.com/doi/abs/10.1...