Proton exchange in solvent molecules using openMM
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Updated
Nov 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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Jun 15, 2020 - Python
LAMForge turns crystal structures into ready-to-run LAMMPS data files by automatically constructing topology, assigning force fields and charges, and handling protons and replication for complex inorganic and hybrid systems such as MOFs and Metal Phosphonates.
topology chemistry molecular-dynamics computational-chemistry lammps cif crystal-structure materials-science force-fields uff mof pymatgen proton-transfer
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Jan 4, 2026 - Python
🔁 Convert crystal structures to LAMMPS data files with ease, handling topology, force fields, and proton release for complex inorganic systems.
topology chemistry molecular-dynamics computational-chemistry lammps cif crystal-structure materials-science force-fields uff mof pymatgen proton-transfer
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Updated
Mar 1, 2026 - Python
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