Receptor Hopping and Swapping with ATM

Simulation input files for AToM-OpenMM for the paper "Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations" by Solmaz Azimi and Emilio Gallicchio. Access at https://arxiv.org/abs/2402.06887.

• host-guest: Input files for host-guest systems with AToM-OpenMM version 3.5.0, OpenMM 7.7, and the ATM Meta Force plugin version 0.3.5
• trypsin-thrombin: Input files for the protein-ligand complexes with AToM-OpenMM and OpenMM's ATMForce version 8.1.1