Figure 4.

A typical distribution of the scalar “error variables” introduced in the text is shown. Here, for pathway generation, Δ = 8.063 fs, N = 75 atoms, and P = 300 are used. To obtain the distribution function, 3N(P − 1) = 67275 scalar “error variables” are used. Calculated distribution of the scalar “error variables” $\{{\overrightarrow{\mathbf{\varepsilon }}}_{I,j}\}=2{\overrightarrow{q}}_{I,j}-{\overrightarrow{q}}_{I,j-1}-{\overrightarrow{q}}_{I,j+1}-\frac{{\mathrm{\Delta }}^2}{m_I}\frac{\partial V(\{{\overrightarrow{q}}_j\})}{\partial {\overrightarrow{q}}_{I,j}}$ is shown. Even with the relatively large time step of Δ = 8.063 fs, the size of the deviation is rather limited.