Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir.

Area of Science:

• Computational chemistry and physics
• Molecular dynamics simulations
• Statistical mechanics

Background:

• Simulating molecular liquids often requires high resolution, which can be computationally expensive.
• Current methods lack efficient ways to vary resolution within a single simulation system.
• Free exchange of molecules between regions of different representations is crucial for many applications.

Purpose of the Study:

• To generalize adaptive resolution techniques for molecular simulations.
• To enable adjustable spatial resolution within simulation domains.
• To allow seamless molecular exchange between regions of differing resolution.

Main Methods:

• Generalization of the adaptive resolution concept.
• Interpretation via an effective generalized grand canonical approach.
• Application to liquid water simulations at ambient conditions.

Main Results:

• Successfully implemented a method for adaptive resolution in molecular simulations.
• Demonstrated the feasibility of molecule exchange between regions of varying resolution.
• Validated the approach on liquid water, showing its practical applicability.

Conclusions:

• The generalized adaptive resolution method offers enhanced flexibility for molecular liquid simulations.
• This approach provides a powerful tool for studying systems with varying levels of detail.
• The effective generalized grand canonical interpretation simplifies the theoretical framework.