Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 114, Issue 5, Pages 1954-1958Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp909219k
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Funding
- Director, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences
- Biosciences Division, U.S. Department of Energy [DE-AC02-05CH11231]
- National Institute of Health [R01 GM079102]
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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.
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