MolecularMechanicsDict

molsysmt.MolecularMechanicsDict is the native declarative dictionary representation of molecular mechanics parameters in MolSysMT.

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Overview and Role

molsysmt.MolecularMechanicsDict provides a JSON-compatible dictionary schema representing forcefield names, atomic partial charges, and atomic masses.

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Declarative Schema

Top-Level Key	Value Type	Description
"forcefield"	String	Forcefield identifier string.
"charge"	Nested List	Partial charges list in e.
"mass"	Nested List	Atomic masses list in Da.

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Usage and Workflow

import molsysmt as msm

# Convert native MolecularMechanics to MolecularMechanicsDict
mm_dict = msm.convert(mm, to_form='molsysmt.MolecularMechanicsDict')

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Invariants and Performance

• JSON Compatibility: Pure Python primitives for JSON transport.

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API Documentation

Detailed methods for molsysmt.MolecularMechanicsDict are documented in the [molsysmt.MolecularMechanics API Reference].