MCMC2 (version 1.1): A Monte Carlo code for multiply-charged clusters

David A. Bonhommeau

doi:10.1016/j.cpc.2013.09.026

MCMC2 (version 1.1): A Monte Carlo code for multiply-charged clusters

2014-03-01

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David A. Bonhommeau *

DOI：10.1016/j.cpc.2013.09.026

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This new version of the MCMC2 program for modeling the thermodynamic and structural properties of multiply-charged clusters by means of parallel classical Monte Carlo methods provides some enhancements and corrections to the earlier version 111. In particular, histograms for negatively and positively charged particles are separated, parallel Monte Carlo simulations can be performed by attempting exchanges between all the replica pairs and not only one randomly chosen pair, a new random number generator is supplied, and the contribution of Coulomb repulsion to the total heat capacity is corrected. The main functionalities of the original MCMC2 code (e.g., potential-energy surfaces and Monte Carlo algorithms) have not been modified.

Keyword:

Monte Carlo simulations

Coarse-grained models

Charged clusters

Charged droplets

Electrospray ionisation

Parallel Tempering

Parallel Charging

MCMC2 (version 1.1): A Monte Carlo code for multiply-charged clusters

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