Molecular dynamics and alchemical free-energy perturbation simulation data for the AF9–H3K9bz complex and the AF9–H3K9inic complex

It includes the force field, system topologies, molecular-dynamics and free-energy perturbation parameter files, a dual topology for the free-energy perturbation, GROMACS protein–ligand trajectories and coordinate files, a table of per-frame distances and plane angles, GROMACS files for root-mean-square deviation, root-mean-square fluctuation, and interaction energy, and free-energy perturbation energy files for 24 lambda windows on the AF9-bound H3K9bz-to-H3K9inic FEP leg and the H3K9bz-to-H3K9inic solvation FEP leg (three replicas each).