Figure 5.
Power spectral density (PSD) of the scalar pressure calculated for Martini water in the NVT ensemble. Results are shown for rl = 1.27 nm and nstlist = 25 (top curves; scaled by factor 100) with dual pair list and inner neighbor list updates every four (orange) and five (blue line) integration steps, respectively. Except for the oscillations at frequency multiples of 1/(nstlist × Δt), the two curves nearly superimpose. Also shown (fluorescent green, bottom curve) is the PSD for a simulation with rl = 1.422 nm and nstlist = 25 without dual cutoff, which does not show oscillations.