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\title{{\sc OpenMD}: Molecular Dynamics in the Open} |
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< |
\author{Kelsey M. Stocker, Shenyu Kuang, Charles F. Vardeman II, \\ |
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\author{Shenyu Kuang, Charles F. Vardeman II, \\ |
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Teng Lin, Christopher J. Fennell, Xiuquan Sun, \\ |
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Chunlei Li, Kyle Daily, Yang Zheng, Matthew A. Meineke, and \\ |
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J. Daniel Gezelter \\ |
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\section{Constant Pressure without periodic boundary conditions (The LangevinHull)} |
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The Langevin Hull uses an external bath at a fixed constant pressure |
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The Langevin Hull\cite{Vardeman2011} uses an external bath at a fixed constant pressure |
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($P$) and temperature ($T$) with an effective solvent viscosity |
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($\eta$). This bath interacts only with the objects on the exterior |
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hull of the system. Defining the hull of the atoms in a simulation is |
