ThermodynamicQuantityMeasure

The ThermodynamicQuantityMeasure step calculates and records various thermodynamic quantities of the system over time, including energy components, temperature, and virial.

Output format:

#Step ParticleNumber Volume Energy(Interactor1) Energy(Interactor2) ... KineticEnergy TotalPotentialEnergy TotalEnergy Temperature Virial
0     1000           1000.0 -500.5              -200.3              ... 300.2         -700.8               -400.6      298.15      -150.3
100   1000           1000.0 -502.1              -201.5              ... 301.8         -703.6               -401.8      298.20      -151.2
...

---

• type: ThermodynamicMeasure, ThermodynamicQuantityMeasure

• parameters:

  • outputFilePath: string: Path to the output file

Example:

"thermodynamicQuantities":{
  "type":["ThermodynamicMeasure","ThermodynamicQuantityMeasure"],
  "parameters":{
    "intervalStep": 10000,
    "outputFilePath": "thermo_quantities.dat"
  }
}

Note

The output file will contain columns for step number, particle number, volume, energy components (for each interactor), kinetic energy, total potential energy, total energy, temperature, and virial.

Tip

This measure provides a comprehensive overview of the system’s thermodynamic state and is useful for monitoring equilibration and system stability.