Adaptive molecular resolution via a continuous change of the phase space dimensionality.

  title={Adaptive molecular resolution via a continuous change of the phase space dimensionality.},
  author={Matej Praprotnik and Kurt Kremer and Luigi Delle Site},
  journal={Physical review. E, Statistical, nonlinear, and soft matter physics},
  volume={75 1 Pt 2},
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or by far too small time scales. To overcome this problem multiscale techniques are being developed. However, in almost all cases, the regions and molecules of different resolution are kept fixed and are not in equilibrium with each other. We here give a basic theoretical framework for an efficient and flexible coupling of the different regimes. The… 

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or "What a lie", or "How could I have said so"? or demanded at once that she should be sent for. Yet, he never on one single occasion, before others, spoke to Mrs. Cox on the subject. The only
  • 1998
Phys. Rev. B
  • Phys. Rev. B
  • 1999
J. Phys.: Condens. Matter
  • J. Phys.: Condens. Matter
  • 1998
Multiscale Model. Simul
  • Multiscale Model. Simul
  • 2004
J. Phys. A: Math. Gen
  • J. Phys. A: Math. Gen
  • 1990
J. Chem. Phys
  • J. Chem. Phys
  • 2005