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Long time scale molecular dynamics subspace integration method applied to anharmonic crystals and glasses

Koc University Digital Collections · Papers
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energyliquidsmathematicsmolecular-dynamicsmotionsproteinssimulationstemperature
A subspace dynamics method is presented to model long time dynamical events. The method involves determining a set of vectors that span the subspace of the long time dynamics. Specifically, the vectors correspond to real and imaginary low frequency normal modes of the condensed phase system. Most im
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