Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations

This paper proposes simulation protocols in terms of an auto-calibration strategy for the parameterisation of Gibbs ensemble Monte Carlo simulations for Lennard-Jones fluids. The proposed simulation protocols have been deduced from various approaches proposed in literature and have been tested against pure LJ fluids and their mixtures. These simulation protocols are intended to reduce or avoid time-consuming pre-simulations by adjusting the trial move limits, the number of attempted transfers, or the probability of attempted transfer during the equilibration phase, and can serve as a starting point for simulating more complex molecules, beyond LJ-fluids. This new approach aims to adjust simulation parameters to ensure a sufficient amount of successful trial moves as suggested in literature. It is similar to a previously proposed trial move adjustment and can easily be implemented in existing simulation code.

Automated summary

This paper proposes simulation protocols that use an auto-calibration strategy to parameterize Gibbs ensemble Monte Carlo simulations for Lennard-Jones fluids. These protocols have been deduced from various approaches proposed in literature and tested against both pure LJ fluids and their mixtures. The aim of these protocols is to reduce or avoid time-consuming pre-simulations by adjusting trial move limits, the number of attempted transfers, or the probability of attempted transfer during the equilibration phase. They can also be used as a starting point for simulating more complex molecules beyond LJ fluids. This new approach adjusts simulation parameters to ensure a sufficient number of successful trial moves, similar to a previously proposed trial move adjustment, and can be easily implemented in existing simulation code.