The multi-particle sampling method in Monte Carlo simulations on fluids and its efficient implementations

Both physical and technical aspects of a recently introduced multi-particle move Monte Carlo scheme, i.e. the method based on biased simultaneous displacements/rotations of all particles of the system, are discussed and its efficiency is assessed by comparing various MC implementations. The method is naturally parallelisable which can make it much more efficient in comparison with the conventional one-particle move MC. This aspect of the method is also demonstrated by comparing efficiency of simulations on the Lennard-Jones fluid and the TIP4P model of water performed using different hardware, including fast performing graphics processing unit. Furthermore, selected results of a detailed analysis of the structure of water-methanol mixtures with both non-polarisable and polarisable interaction models are presented and the effect of the polarisation on the structure is analysed.