Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.
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Updated
Jan 27, 2020 - Rich Text Format
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gaff
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TOFF: (Topologies from Open Force Fields) is a Python package to get OpenFF, GAFF and Espaloma topologies for MD simulations.
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Updated
Mar 30, 2026 - Jupyter Notebook
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