瞬间液相界面。
Instantaneous liquid interfaces.
机构信息
Department of Chemistry, University of California, Berkeley, California 94720, USA.
出版信息
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.
摘要
我们描述并说明了一种从原子坐标识别液体界面的简单方法。具体来说，构建了一个粗粒密度场，并且将界面定义为这个粗粒场的一个恒定密度面。在对液态水的分子动力学模拟的应用中，表明该方法为液体-气体界面和液体-蛋白质界面提供了有益且有用的图像。
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