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- W2017270247 abstract "We derive an expression that enables the accurate estimation of equilibrium properties using non-Hamiltonian dynamics. The major advantage of our scheme is that a time average over a single non-Hamiltonian trajectory can be employed instead of an ensemble average. Hence, it can directly be used in standard molecular dynamics simulations. The connection between non-Hamiltonian dynamics and equilibrium properties is established by assigning to the individual frames of the trajectory a weight that is based on the fluctuations of the phase space compression factor. Additionally, a simple scheme that takes into account only fluctuation of a given maximum duration is introduced to reduce the statistical error. By systematically extending the duration of the allowed fluctuations, increasingly accurate results can be obtained. Non-Hamiltonian dynamics schemes that are capable to enhance sampling efficiency are applied to two model systems in order to demonstrate the practical performance of our approach for the calculation of equilibrium free energy differences and probability density profiles." @default.
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- W2017270247 date "2001-11-01" @default.
- W2017270247 modified "2023-09-26" @default.
- W2017270247 title "Estimating equilibrium properties from non-Hamiltonian dynamics" @default.
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- W2017270247 doi "https://doi.org/10.1063/1.1403689" @default.
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