Reverse Monte Carlo techniques potentials

Other new variants of MD that have been developed in recent years. They include a MD version of the Reverse Monte Carlo, RMC, technique. RMC does not have an interaction potential as an input parameter but uses a sequence of biased molecule displacements based on criteria to minimise the difference between an experimental and calculated structure factor for the various species in the system. Toth and Baranyai have developed the MD equivalent of this. A fictitious potential field is introduced which is proportional to the mean square difference between the experimental and computed structure factors. 

One way to avoid assuming a potential is the Reverse Monte Carlo numerical method (Nield et al., 1991). This technique employs an algorithm... 

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