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  1. Grotthuss_MD Grotthuss_MD Public

    These files are for simulating Grotthuss diffusion of protons in a water droplet.

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  2. capillary_potential capillary_potential Public

    Python code for calculating the electric potential and field associated with an electrospray capillary

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  3. ESI_droplet_NA_bradykinin ESI_droplet_NA_bradykinin Public

    MD simulation of an evaporating ESI droplet, with TIP4P/2005 water, Na ions, and bradykinin (peptide)