Instantaneous Liquid Interfaces

TL;DR

This paper presents a straightforward method to identify liquid interfaces from atomic coordinates by constructing a coarse-grained density field and defining the interface as a constant density surface, demonstrated on water simulations.

Contribution

The paper introduces a simple, effective procedure for visualizing liquid interfaces from atomic data, applicable to molecular dynamics simulations.

Findings

Provides clear images of liquid-vapor interfaces.

Effectively visualizes liquid-protein interfaces.

Applicable to various molecular simulation systems.

Abstract

We describe and illustrate a simple procedure for identifying a liquid interface from atomic coordinates. In particular, a coarse grained density field is constructed, and the interface is defined as a constant density surface for this coarse grained field. In applications to a molecular dynamics simulation of liquid water, it is shown that this procedure provides instructive and useful pictures of liquid-vapor interfaces and of liquid-protein interfaces.