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

To help you get started, we’ve selected a few alchemlyb examples, based on popular ways it is used in public projects.

Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.

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

BSD-3-Clause
Latest version published 2 months ago

Package Health Score

78 / 100
Full package analysis

Popular alchemlyb functions