ME 697R Lecture 3.3: Molecular Dynamics - Temperature Control

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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Researchers should cite this work as follows:

  • Xiulin Ruan (2019), "ME 697R Lecture 3.3: Molecular Dynamics - Temperature Control," https://nanohub.org/resources/31240.

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2004 Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 3.3: Molecular Dynamics - Temperature Control
  • Lecture 3.3: Temperature Control 1. Lecture 3.3: Temperature Contr… 0
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  • Temperature Control in MD 2. Temperature Control in MD 30.1634968301635
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  • Definition of Temperature in MD 3. Definition of Temperature in M… 263.32999666333
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  • Nose-Hoover Thermostat 4. Nose-Hoover Thermostat 476.74341007674343
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  • Interaction Details with Thermal Reservoir 5. Interaction Details with Therm… 653.65365365365369
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  • Verlet Leapfrog Algorithm 6. Verlet Leapfrog Algorithm 892.258925592259
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  • Other Temperature Control Methods 7. Other Temperature Control Meth… 1100.5005005005005
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  • Heat Current due to Velocity Scaling 8. Heat Current due to Velocity S… 1313.1131131131131
    00:00/00:00
  • Momentum-Conserved Velocity Scaling 9. Momentum-Conserved Velocity Sc… 1460.694027360694
    00:00/00:00
  • Verlet Leapfrog Algorithm – NPT 10. Verlet Leapfrog Algorithm – … 1650.5839172505839
    00:00/00:00
  • Implementation 11. Implementation 1848.2816149482817
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