ensemble

The thermodynamical ensemble to be used. If a calculation with dynamic is done, the following choices are possible:

• nve: The constant volume and energy ensemble: no thermostatting or barostatting used, energy will be conserved, simple Verlet algorithm.
• nvt: The constant volume and temperature ensemble
• npt: The constant pressure and temperature ensemble

For calc_rate calculations, currently, only the nvt ensemble is available.

Both nve and nvt ensembles can be calculated for nonperiodic (with "infinite" volume) and periodic systems, whereas npt can only be calculated with periodic systems.