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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.
Original language | English |
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Article number | 135103 |
Number of pages | 10 |
Journal | The Journal of Chemical Physics |
Volume | 140 |
Issue number | 13 |
DOIs | |
Publication status | Published - 7 Apr 2014 |
Keywords / Materials (for Non-textual outputs)
- SUPERCOILED DNA
- ENTROPIC ELASTICITY
- MOLECULAR-DYNAMICS
- TRANSCRIPTION
- FILAMENTS
- ORGANIZATION
- SIMULATIONS
- CHROMOSOME
- RESOLUTION
- MECHANICS
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Dive into the research topics of 'Models for twistable elastic polymers in Brownian dynamics, and their implementation for LAMMPS'. Together they form a unique fingerprint.Projects
- 1 Finished
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Design Principles for New Soft Materials
Cates, M. (Principal Investigator), Allen, R. (Co-investigator), Clegg, P. (Co-investigator), Evans, M. (Co-investigator), MacPhee, C. (Co-investigator), Marenduzzo, D. (Co-investigator) & Poon, W. (Co-investigator)
7/12/11 → 6/06/17
Project: Research