
    The solvated protein fragments dataset probes many-body intermolecular interactions between "protein fragments"
    and water molecules. Geometries are first optimized with the semi-empirical method PM7 and then MD simulations are
    run at 1000K with a time-step of 0.1fs using Atomic Simulations Environment (ASE). Structures are saved every 10
    steps, where energies, forces and dipole moments are calculated at revPBE-D3(BJ)/def2-TZVP level of theory.

    

:
        https://doi.org/10.1021/acs.jctc.9b00181

        https://zenodo.org/records/2605372
    