LambdaCycle ----------- The LambdaCycle step implements a cyclic lambda schedule for alchemical transformations or free energy calculations. It allows for repeated cycles of lambda changes, useful for measuring free energy of particles immersed in a solvent. The cycle consists of a series of steps for each lambda value, followed by a pause step before the next cycle begins. The cycle is repeated until the simulation is complete. .. code-block:: lambda=1 ................... ................... lambdaValues[n] ... ... ....... ... ... ....... ... ... lambdaValues[0] ... ... lambda=0 ................... ................... startStep ---------><-><-><-><-><---measureStep---><----pauseStep----><-><-><-><-><---measureStep---><----pauseStep----> | | L-> activationStep ---- * **type**: ``FlowControl``, ``LambdaCycle`` * **parameters**: * ``activationStep``: ``int``: Number of steps for each lambda activation phase * ``measureStep``: ``int``: Number of steps for measurement at each lambda value * ``pauseStep``: ``int``: Number of steps for pause between cycles * ``lambdaValues``: ``real[]``: List of lambda values to cycle through Example: .. code-block:: "lambdaCycle":{ "type":["FlowControl","LambdaCycle"], "parameters":{ "activationStep": 1000, "measureStep": 5000, "pauseStep": 2000, "lambdaValues": [0.0, 0.2, 0.4, 0.6, 0.8, 1.0] } } .. note:: This step is particularly useful for enhanced sampling techniques like lambda dynamics. .. warning:: Careful consideration of the cycle parameters is necessary to ensure proper equilibration and sampling at each lambda value.