Proton exchange in solvent molecules using openMM
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Updated
Feb 25, 2025 - Python
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proton-transfer
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A command line tool that creates a novel proton indicator from a coordinate file (.xyz) to highlight proton movement in acid/base chemical reactions.
documentation chemistry numpy proton matplotlib command-line-tool tested xyz water-wire proton-hopping proton-indicator proton-transfer
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Updated
Jun 15, 2020 - Python
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