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Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives

Computational Physics 2014-12-16 v1 Statistical Mechanics Chemical Physics
Authors: Luigi Delle Site , Animesh Agarwal , Christoph Junghans , Han Wang
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Abstract

We describe the adaptive resolution multiscale method AdResS. The conceptual evolution as well as the improvements of its technical efficiency are described step by step, with an explicit reference to current limitations and open problems.

Keywords

computational optimization

Cite

@article{arxiv.1412.4540,
  title  = {Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives},
  author = {Luigi Delle Site and Animesh Agarwal and Christoph Junghans and Han Wang},
  journal= {arXiv preprint arXiv:1412.4540},
  year   = {2014}
}

Comments

C. Clementi (Ed.),Multiscale Methods in Molecular Biophysics, Series in Computational Biophysics, CRC Press (2016), ISBN 1482225700

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