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Ensembles & Constraints

This section covers how the simulation is integrated in time, how temperature and pressure are controlled, how the box can be deformed on a prescribed path, and how external walls or pistons can confine or impact the system.

  • numerical_scheme — ONIKA's generic operator-alias mechanism, and the named schemes exaStamp ships
  • Generic push operators — the low-level position/velocity update building blocks every scheme below is composed from
  • NVE ensemble — velocity-Verlet time integration
  • NVT ensemble — the Nosé-Hoover thermostat, which replaces the integration scheme itself
  • NPT ensemble — Nosé-Hoover barostat
  • Thermostats — Berendsen and Langevin, which couple to temperature without replacing the integration scheme
  • Deformation Paths — prescribing a time-varying box deformation (constant strain-rate, interpolated, or piecewise-interpolated)
  • Energy Minimization — Conjugate Gradient and FIRE 2.0 static/inertial minimizers
  • Repulsive Walls — planar, cylindrical and spherical confining/impacting walls