Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
MoleculeComplex
The is a symbolic representation of an ensemble of molecules in a common three-dimensional coordinate space.
MoleculeComplex Construction
— a molecule complex specified by a list of molecules
— use PACKMOL program to construct a molecule complex
— combine all the molecules in a molecule complex into a single molecule
MoleculeComplex Editing
— append a molecule to a molecule complex
— delete one or more molecules from a molecule complex
— join a list of molecules to a molecule complex
— get one or more molecules from a molecule complex
— find index positions of molecules in a molecule complex
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MoleculeComplex Visualization
— 3D molecule complex rendering including hydrogen bonds
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MoleculeComplex Energetics
— compute the MMFF energy of a molecule complex including intermolecular interactions
— minimize the MMFF enegy of a molecule complex
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