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Review how deterministic dynamical equations realize canonical distributions in constant temperature molecular dynamics simulations.

January 1, 1991Progress of Theoretical Physics SupplementOpen Access

Constant Temperature Molecular Dynamics Methods

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SNShūichi NoséKeio University

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Implication

Review demonstrates canonical distribution realization in molecular dynamics simulations, highlighting extended applicability to spin systems lacking kinetic energy.

Key Points

Review how deterministic dynamical equations realize canonical distributions in constant temperature molecular dynamics simulations.
Evaluated constraint formulations that maintain constant kinetic energy in simulated systems.
Analyzed extended system formulations that replace macroscopic heat baths with an additional degree of freedom.
Assessed analytical solutions of generalized Liouville equations governing phase-space probability conservation.
Both constraint and extended system methods analytically derive canonical distributions as stationary solutions to generalized Liouville equations.
Canonical distribution generation requires controlling only the ratio of any pair of quantities to their canonical ensemble average ratio.
Generalized formulation enables constant temperature sampling in systems lacking kinetic energy terms, such as classical spin systems.

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Shūichi Nosé (1991) studied this question.

synapsesocial.com/papers/69fc7ead3d23f8b451dd90d6 https://doi.org/10.1143/ptps.103.1

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Implication

Review demonstrates canonical distribution realization in molecular dynamics simulations, highlighting extended applicability to spin systems lacking kinetic energy.

Constant Temperature Molecular Dynamics Methods

Discussion

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Implication

Key Points

Cite This Study

Constant Temperature Molecular Dynamics Methods

Discussion

Member takes

Implication

Key Points

Cite This Study

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