Effect of the Berendsen thermostat on dynamical properties of water

Abstract

The effect of the Berendsen thermostat on the dynamical properties of bulk SPC/E water is tested by generating power spectra associated with fluctuations in various observables. The Berendsen thermostat is found to be very effective in preserving temporal correlations in fluctuations of tagged particle quantities over a very wide range of frequencies. Even correlations in fluctuations of global properties, such as the total potential energy, are well-preserved for time periods shorter than the thermostat time constant. Deviations in dynamical behaviour from the microcanonical limit do not, however, always decrease smoothly with increasing values of the thermostat time constant but may be somewhat larger for some intermediate values of $\tau_B$, specially in the supercooled regime, which are similar to time scales for slow relaxation processes in bulk water.Comment: 21 pages, 5 figures, To be published in Mol. Phy