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. 2008 Jun 25;128(24):245103. doi: 10.1063/1.2943146

Figure 6.

Figure 6

The maximum absolute energy errors as a function of the step size from the Lennard-Jones fluid MD simulations at T=300 K (0.6 reduced temperature units) without RESPA [(a) and (b)] and with RESPA with split=4 [(c) and (d)]. The types of runs are as follows: NVE (stars), NH96 (triangles), and NP99 (squares), and the values of the time step were Δt*=0.001, 0.003, 0.005, 0.006, and 0.01, respectively, for all runs. Runs (a) and (c) were started from a system equilibrated at T=300 K while runs (b) and (d) were started from a system equilibrated at T=600 K.