alchemlyb.estimators.TI¶

class alchemlyb.estimators.TI(verbose=False)¶

Thermodynamic integration (TI).

Parameters: verbose (bool, optional) – Set to True if verbose debug output is desired.

delta_f_¶

The estimated dimensionless free energy difference between each state.

d_delta_f_¶

The estimated statistical uncertainty (one standard deviation) in dimensionless free energy differences.

states_¶

Lambda states for which free energy differences were obtained.

dhdl¶

The estimated dhdl of each state.

__init__(verbose=False)¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`([verbose])	Initialize self.
`fit`(dHdl)	Compute free energy differences between each state by integrating dHdl across lambda values.
`get_params`([deep])	Get parameters for this estimator.
`separate_dhdl`()	For transitions with multiple lambda, the attr:dhdl would return a `DataFrame` which gives the dHdl for all the lambda states, regardless of whether it is perturbed or not.
`set_params`(**params)	Set the parameters of this estimator.