Objective molecular dynamics

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Abstract

We introduce a generalization of periodic molecular dynamics that we term objective molecular dynamics. It is a method of doing molecular dynamics for a restricted set of atoms, nonperiodically mapping the time-dependent displacements of this small set of atoms onto the full, typically infinite structure, such that the full structure satisfies exactly the full, unconstrained set of equations of molecular dynamics subject to certain group-invariant initial conditions. The method is applicable to a wide variety of interesting molecular structures including the tails, capsids and other parts of many viruses, carbon nanotubes, many of the common proteins, C60 and many other nanostructures now being synthesized, especially via the process of self-assembly. The method is illustrated by simulations of carbon nanotubes.

Original languageEnglish (US)
Pages (from-to)2206-2236
Number of pages31
JournalJournal of the Mechanics and Physics of Solids
Volume55
Issue number10
DOIs
StatePublished - Oct 2007

Bibliographical note

Funding Information:
This work was carried out at the Minnesota Supercomputing Institute. TD acknowledges support from MRSEC-NSF DMR-0212302, and NSF-NIRT CTS-0506748. The work of RDJ was supported by DOE, DE-FG02-05ER25706, NSF-NIRT, DMS-0304326, AFOSR STTR, FA9550-05-C-0035, and the AH-PCRC. He is also pleased to acknowledge the support of the Humboldt Foundation, and the hospitality of the MPI-MIS.

Keywords

  • Atomistic structures
  • Buckling
  • Dynamics
  • Numerical algorithms
  • Structures

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