ThermodynamicQuantityMeasure ---------------------------- The ThermodynamicQuantityMeasure step calculates and records various thermodynamic quantities of the system over time, including energy components, temperature, and virial. Output format: .. code-block:: #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: .. code-block:: "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.