How to use the alchemlyb.estimators.TI function in alchemlyb

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github Becksteinlab / MDPOW / mdpow / estimators / ti_.py View on Github external
import alchemlyb.estimators
import numpy as np
import pandas as pd
import numkit

class TI(alchemlyb.estimators.TI):
    """Thermodynamic integration (TI) estimator

    Parameters
    ----------

    verbose : bool, optional
        Set to True if verbose debug output is desired.

    Attributes
    ----------

    delta_f_ : DataFrame
        The estimated dimensionless free energy difference between each state.
    d_delta_f_ : DataFrame
        The estimated statistical uncertainty (one standard deviation) in
        dimensionless free energy differences.

alchemlyb

the simple alchemistry library

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