Expand description
Traits that describe system macrostates and types that implement them.
§Macrostate
Use a built-in macrostate type, such as Isothermal, IsothermalIsobaric
or Isobaric store the temperature and/or pressure set points for use
with thermostats, barostats, and/or Monte Carlo trial moves:
use hoomd_simulation::macrostate::Isothermal;
let macrostate = Isothermal { temperature: 1.2 };The actual ensemble that your simulation samples is set by the methods
that you apply to it. These macrostate types exist merely to pass
parameters to methods that need them. For example, you could choose an
IsothermalIsobaric macrostate and use it only with local Monte Carlo
moves. Without boundary moves, the simulation will be in the NVT ensemble.
§Traits
When you need additional macrostate parameters, use a custom type.
Implement Temperature and/or Pressure for your type as needed.
Structs§
- Isobaric
- Constant pressure macrostate.
- Isothermal
- Constant temperature macrostate.
- Isothermal
Isobaric - Constant temperature, constant pressure macrostate.
Traits§
- Pressure
- Set the thermodynamic pressure of a system.
- Temperature
- Set the thermodynamic temperature of a system.