Supporting information for the paper Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach by Braden Kelly and William R. Smith
Supplementary Information for the paper
Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach by Braden Kelly and William R. Smith https://pubs.acs.org/doi/10.1021/acs.jctc.9b01139 and https://doi.org/10.26434/chemrxiv.10031789.v1
Contains - Raw simulation results - Topologies - .gro files - python code for updating solute molecules partial charges
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