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add link to packmol
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PythonFZ committed Nov 26, 2024
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packmol
Packmol is a software package used for building initial configurations for molecular dynamics or Monte Carlo simulations. It can generate a random collection of molecules using the specified density and composition.
Packmol is a software package used for building initial configurations for molecular dynamics or Monte Carlo simulations. It can generate a random collection of molecules using the specified density and composition. More information can be found at https://m3g.github.io/packmol/ .

rdkit2ase
A package for converting RDKit molecules to ASE atoms.
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