Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4870088
Keywords
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Funding
- EPSRC [EP/I034661/1, EP/I004262/1]
- EPSRC [EP/J007404/1, EP/I004262/1, EP/I034661/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J007404/1, EP/I034661/1, EP/I004262/1] Funding Source: researchfish
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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.
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