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Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular

Zhijun Zhang1, Xinzijian Liu1, Kangyu Yan1

  • 1Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering , Peking University , Beijing 100871 , China.

The Journal of Physical Chemistry. A
|May 24, 2019
PubMed

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