Article ID Journal Published Year Pages File Type
5384845 Chemical Physics Letters 2011 4 Pages PDF
Abstract
► Very long molecular dynamics simulations of SPC/E water. ► Dielectric constant calculated as a function of system size and simulation length. ► No clear trend concerning system size dependence. ► Simulation length of at least 6 ns is required for proper convergence.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
On the accurate calculation of the dielectric constant from molecular dynamics simulations: The case of SPC/E and SWM4-DP water
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