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Jennifer M. Kashmirian, Alfred Uhlherr, Alan Dorin and David G. Green Molecular dynamics extended for fluctuating networks: Application to water Journal of Computational Chemistry 33

Version of Record online: 27 MAR 2012 | DOI: 10.1002/jcc.22967

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This paper proposes a new Fluctuating Network algorithm as an extension of the standard molecular dynamics algorithm which allows for the simulation of a molecular system based upon an underlying network. We model liquid water with this new technique using a single-site, isotropic, short range potential. We successfully reproduce liquid water's signature molecular spacing (as represented by the radial distribution function) and characterize its dynamic properties including the exponential hydrogen bond lifetime distribution, diffusion rate and average hydrogen bonds per molecule.

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