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Models for twistable elastic polymers in Brownian dynamics, and their implementation for LAMMPS

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Original languageEnglish
Article number135103
Number of pages10
JournalThe Journal of Chemical Physics
Volume140
Issue number13
DOIs
StatePublished - 7 Apr 2014

Abstract

An elastic rod model for semi-flexible polymers is presented. Theory for a continuum rod is reviewed, and it is shown that a popular discretised model used in numerical simulations gives the correct continuum limit. Correlation functions relating to both bending and twisting of the rod are derived for both continuous and discrete cases, and results are compared with numerical simulations. Finally, two possible implementations of the discretised model in the multi-purpose molecular dynamics software package LAMMPS are described. (C) 2014 AIP Publishing LLC.

    Research areas

  • SUPERCOILED DNA, ENTROPIC ELASTICITY, MOLECULAR-DYNAMICS, TRANSCRIPTION, FILAMENTS, ORGANIZATION, SIMULATIONS, CHROMOSOME, RESOLUTION, MECHANICS

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