QMMM Simulations¶ Introduction Topology and Restart Files Prerequisites QM region definition Solvation Permanent Constraints Input File QM Parameters MM Parameters QM/MM Parameters Single Point Calculations Ground State Energy and Gradient Excited State Energy Properties ESP Charge Analysis Potential Energy Surface Analysis Optimization Transition States Hessians and Frequency Reaction Pathway Calculations with NEB Dynamics Free Energy Calculations Appendix Format of NWChem parameter file Conversion from AMBER program parameter files to NWChem References