Computer simulation of physical systems I
PHYS-403
Task III: NVT molecular dynamics with Nosé-Hoover thermostat
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Description
Task3: MD-NVT for a LJ liquid
Page content
Simulation of liquid Ar in the NVT ensemble using the Nosé-Hoover thermostat:
Recommended: These links (Part I, Part II, Part III) will open the Jupyter notebook for this task on EPFL's Noto server.
As an alternative, you can download the archive with the instructions and input files and unpack it.
Follow the guidelines reported here.
- starting-up the simulation (equilibration, check on the temperature fluctuations,...)
- study how the choice of Q influences the velocity distribution and the system response to a change of T
- simulate the system at several values of T and compare NVT vs NVE fluctuations
- sample the diffusion coefficient at different temperatures
Recommended: These links (Part I, Part II, Part III) will open the Jupyter notebook for this task on EPFL's Noto server.
As an alternative, you can download the archive with the instructions and input files and unpack it.
Follow the guidelines reported here.
The correction of Task III is given in this PDF.
Reference for Nosé–Hoover chains.