Order parameters for macromolecules: application to multiscale simulation.

  title={Order parameters for macromolecules: application to multiscale simulation.},
  author={Abhishek Singharoy and Srinath Cheluvaraja and P. Ortoleva},
  journal={The Journal of chemical physics},
  volume={134 4},
Order parameters (OPs) characterizing the nanoscale features of macromolecules are presented. They are generated in a general fashion so that they do not need to be redesigned with each new application. They evolve on time scales much longer than 10(-14) s typical for individual atomic collisions/vibrations. The list of OPs can be automatically increased, and completeness can be determined via a correlation analysis. They serve as the basis of a multiscale analysis that starts with the N-atom… CONTINUE READING
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Roadmap for SimNanoworldTM an allatom nanosystem simulator

  • A. Roy, P. Ortoleva
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