Journal of Physical Chemistry B, Vol.114, No.5, 1954-1958, 2010
Instantaneous Liquid Interfaces
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.