Computational modelling of molecular systems: Monte Carlo method and software implementation

The talk presents a study of methane chemical potential using the Monte Carlo method. A programme for simulating an all-atom molecular system in the canonical ensemble was developed to address this problem. The talk covers the construction of the intermolecular interaction model, implementation of the Metropolis algorithm, organization and optimisation of сomputations, and application of the Widom test-particle insertion method to calculate the excess chemical potential. The validation of the developed programme and analysis of the simulation results are discussed as well. The obtained data are compared with results from the MDynaMix software package. The talk further presents the results of studying the temperature dependence of the chemical potential and discusses the features of the computational methods used.