Instantaneous liquid interfaces

J Phys Chem B. 2010 Feb 11;114(5):1954-8. doi: 10.1021/jp909219k.

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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Melitten / chemistry
  • Molecular Dynamics Simulation
  • Water / chemistry*

Substances

  • Water
  • Melitten