| Literature DB >> 20055377 |
Adam P Willard1, David Chandler.
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.Entities:
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Year: 2010 PMID: 20055377 PMCID: PMC2834420 DOI: 10.1021/jp909219k
Source DB: PubMed Journal: J Phys Chem B ISSN: 1520-5207 Impact factor: 2.991