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. 2015 Nov 19;8:37–47. doi: 10.2147/AABC.S70333

Figure 3.

Figure 3

Molecular dynamics basic algorithm.

Notes: The simulation output, the trajectory, is an ordered list of 3N atom coordinates for each simulation time (or snapshot).

Abbreviations: Epot, potential energy; t, simulation time; dt, iteration time; For each spatial coordinate of the N simulated atoms (i): x, atom coordinate; F, forces component; a, acceleration; m, atom mass; v, velocity.