NVTlambda

This ensemble extends the NVT ensemble by adding a lambda parameter. This parameter is used to implement alchemical free energy calculations. This parameter is used to turn on and off some interactions in the system.

• type: Ensemble, NVTlambda

• parameters: None.

• data:

  temperature	box	\(\lambda\)
  float	[float, float, float]	float

---

Example:

"entryName": {
  "type": ["Ensemble", "NVT"],
  "labels": ["box", "temperature","lambda"],
  "data": [
     [[10.0, 10.0, 10.0], 1.0, 1.0]
   ]
}

Note

Not all interactions are compatible \(\lambda\) mechanism. Those compatible are explicitly indicated in the documentation.

Warning

The \(\lambda\) parameter is a float between 0 and 1. Otherwise, an error will be raised.