search

OpenFreeEnergy / openfe-benchmarks

MIT License
8 stars 1 forks source link

Charge correction: run a larger CDK2 radial network #37

Open hannahbaumann opened 1 year ago

hannahbaumann commented 1 year ago

Put the charged ligand in the middle, add a couple of neutral ligands around it, and see what happens.

Maybe limit to ~ 6 ligands?

hannahbaumann commented 1 year ago

Running radial network all CDK2 ligands PLB + charged ligand