README

Here, we supply the input files for each system used for testing the slow-rotations code.

Each directory contains the simulation start files for each system as well as the GROMACS MDP files and SLURM run scripts

• hipen: gas phase NVT simulations of the HiPen dataset
• mpro: protein-ligand complex in solvent NPT simulations
• mcl1: protein-ligand complex in solvent NPT Separated Topologies binding free energy calculation