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The conventional Metropolis algorithm used in Monte Carlo molecular simulations requires molecules undergo random unphysical movements and the moves are only accepted based on the system temperature and the energy change of the move. The unphysical nature of MC moves is the only difference of the Monte Carlo method as it allows moves, which would not happen, in molecular dynamics. In order to comprehend, it is better to look at the points we performed simulations and their location on the phase diagram in Figure 7-7. The discrepancy starts to happen at =0.3c and lower densities. Let us, assume that one performs two Monte Carlo runs at two different temperatures in the NVT ensemble, sets up the same initial configuration and observes the energy of the systems during the Monte Carlo progress. Figure 7-8: Schematic representation of the configurational energy during the Monte Carlo progress at two different temperatures. The figure inside represents the probability functions of each value of the configurational energy. 105 U MC stepsPDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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