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.
Willard
Adam P
AP
Department of Chemistry, University of California, Berkeley, California 94720, USA.
Chandler
David
D
D008555:Melitten / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*
D014867:Water; D008555:Melitten