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A new method for generating volume changes in isobaric‐isothermal Monte Carlo simulations of flexible molecules
Author(s) -
Escobedo Fernando A.,
de Pablo Juan J.
Publication year - 1995
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1995.040040407
Subject(s) - monte carlo method , isobaric process , statistical physics , isothermal process , volume (thermodynamics) , parallel tempering , molecule , materials science , markov chain monte carlo , physics , thermodynamics , monte carlo molecular modeling , mathematics , statistics , quantum mechanics
A novel method has been developed to generate volume fluctuations as required in isobaric‐isothermal Monte Carlo simulations of flexible (or semi‐flexible) chain molecules. While conventional global volume moves entail symmetric changes of the simulation box size, in the new method proposed here, volume changes consist of one‐dimensional fluctuations of one of two sections of the system. One of the two sections is a thin slab where all molecular rearrangements are restrained to occur. A deterministric method has been implemented to reposition the molecular segments contained within the slab after a volume change is proposed. The performance of the new method is examined by studying the evolution towards equilibrium of homopolymer hard‐core systems upon application of a step increase in the pressure. The new method is shown to be an order of magnitude faster than conventional methods in attaining the equilibrium density of our test systems.