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• W2070610071 abstract "In recent work (Lechner et al., J. Chem. Phys. 124, 044113 (2006)) we have shown how to generalize Jarzynski's fast switching method for the computation of free energy differences to large time-step trajectories. Although such trajectories mimic the true time evolution of the system only approximately, the resulting free energies are exact. The large time-step approach, which can lead to considerable efficiency increases, is particularly simple for phase space volume conserving algorithms such as the velocity Verlet integrator. In this paper we explore the consequences of using non-symplectic integration algorithms, which do not conserve phase space volume, in fast switching simulations. We find that if the phase space volume expansion or contraction is taken into account properly, the large time-step approach remains valid and may yield considerable efficiency improvements. If, however, the change in phase space volume caused by the integration algorithm is simply neglected, serious inaccuracies of the free energy estimate may arise, particularly for large system sizes." @default.
• W2070610071 created "2016-06-24" @default.
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• W2070610071 date "2007-12-01" @default.
• W2070610071 modified "2023-09-26" @default.
• W2070610071 title "Large time-step, fast-switching free energy calculations with non-symplectic integrators" @default.
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• W2070610071 doi "https://doi.org/10.1560/ijc.47.2.215" @default.
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