# Molecular dynamics of open systems: construction of a mean-field particle reservoir

## TL;DR

This paper introduces a novel hybrid simulation method for open molecular systems that combines atomistic regions with a mean-field particle reservoir, enabling efficient and accurate modeling of thermodynamic, structural, and dynamic properties.

## Contribution

It presents a new approach to simulate open systems by interfacing atomistic regions with a mean-field reservoir of tracers, improving flexibility and efficiency.

## Key findings

- Successfully tested on liquid water properties
- Maintains thermodynamic and structural accuracy
- Offers conceptual and numerical advantages

## Abstract

The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the reservoirs. Here, we construct a combined, explicit reservoir by interfacing the atomistic region with regions of point-like, non-interacting particles (tracers) embedded in a thermodynamic mean field. The tracer molecules acquire atomistic resolution upon entering the atomistic region and equilibrate with this environment, while atomistic molecules become tracers governed by an effective mean-field potential after crossing the atomistic boundary. The approach is extensively tested on thermodynamic, structural, and dynamic properties of liquid water. Conceptual and numerical advantages of the procedure as well as new perspectives are highlighted and discussed.