LambdaActivation

The LambdaActivation step controls the lambda parameter for alchemical transformations or free energy calculations. It allows for gradual changes in lambda according to a predefined schedule.

---

• type: FlowControl, LambdaActivation

• parameters:

  • lambdaValueStep: int: Number of steps between lambda value changes

  • lambdaValues: real[]: List of lambda values to cycle through

Example:

"lambdaActivation":{
  "type":["FlowControl","LambdaActivation"],
  "parameters":{
    "lambdaValueStep": 1000,
    "lambdaValues": [0.0, 0.2, 0.4, 0.6, 0.8, 1.0]
  }
}

Note

This step is useful for free energy calculations and alchemical transformations.

Warning

Ensure that your forcefield and integrator support lambda-dependent interactions when using this step.