DL_MONTE: a general purpose program for parallel Monte Carlo simulation

JA Purton and JC Crabtree and SC Parker, MOLECULAR SIMULATION, 39, 1240-1252 (2013).

DOI: 10.1080/08927022.2013.839871

Monte Carlo (MC) represents a powerful simulation tool that can be usefully applied to calculating thermodynamic data. However, such codes are normally bespoke for a particular problem and not widely applicable. In this paper, we report a new flexible and versatile MC code called DL_MONTE, which builds on the highly successful DL_POLY molecular dynamics code to allow the treatment of polymers, minerals, semiconductors and metals in a range of applications on both workstations and highly parallel supercomputers. In addition, to describe its features, we used a recent work to model the phase diagrams of mixed metal oxide nanoparticles using MgO/MnO as an illustration, adsorption of water at the MgO surface and, finally, the adsorption isotherms of CO2 in different microporous zeolites. The results demonstrate the flexibility of the methodology and how semi-grand and grand canonical MC can be readily applied.

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