Ensembles

Only one component is allowed in this category, as having more than one ensemble does not make sense.

# Ensemble Example
"ensemble":[{
         "type":"NVT",
         "parameters":{
                       "box":[100.0,100.0,100.0],
                       "temperature":300.0}
         }]

The units of the box and temperature are those given by the selected units. For example, if we have chosen “(Kcal/mol)/A” units, then the box size will be interpreted in angstroms and the temperature in Kelvin. Once the ensemble is set, the parameters defined are accessible to all subsequent components. For example, if we set the NVT ensemble, the rest of the components will be able to access both the box size and the temperature.

The list of available ensembles is:

NVT
NVTlambda

NVT

author

Pablo Ibáñez-Freire

Component for setting up an NVT (constant Number of particles, Volume, and Temperature) ensemble in a simulation. This component is used to define the simulation environment with a fixed box size and temperature. It is essential for simulations that require a controlled temperature and volume, commonly used in molecular dynamics and other statistical mechanics simulations.

Required Parameters
Name	Description	Type	Default
temperature	Temperature of the simulation environment	float
box	Size of the simulation box	float

Example:

{
        "type": "NVT",
        "parameters":{
                "box": 10.0,
                "temperature": 300.0
        }
}

NVTlambda

author

Pablo Ibáñez-Freire

Component for setting up an NVTlambda ensemble in a simulation. This ensemble type extends the standard NVT (constant Number of particles, Volume, and Temperature) by introducing an additional lambda parameter, which is essential for thermodynamic integration. The component is used to define the simulation environment with a fixed box size, temperature, and the lambda value, enabling more complex thermodynamic calculations.

Required Parameters
Name	Description	Type
temperature	Temperature of the simulation environment	float
lambda	Lambda parameter for thermodynamic integration	float
box	Size of the simulation box	float

Example:

{
        "type": "NVTlambda",
        "parameters":{
                "box": 10.0,
                "temperature": 300.0,
                "lambda": 0.5
        }
}