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Now each estimator gets its own page.
This allows us to expand on how each estimator works in concept/theory. Wanted to start with space for this so it's easier to add later.
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.. _estimators_MBAR: | ||
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MBAR | ||
==== | ||
The :class:`~alchemlyb.estimators.MBAR` estimator is a light wrapper around the reference implementation of MBAR from :mod:`pymbar` (:class:`pymbar.mbar.MBAR`). | ||
As a generalization of BAR, it uses information from all sampled states to generate an estimate for the free energy difference between each state. | ||
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API Reference | ||
------------- | ||
.. autoclass:: alchemlyb.estimators.MBAR | ||
:members: | ||
:inherited-members: |
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.. _estimatators_TI: | ||
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TI | ||
== | ||
The :class:`~alchemlyb.estimators.TI` estimator is a simple implementation of `thermodynamic integration <https://en.wikipedia.org/wiki/Thermodynamic_integration>`_ that uses the trapezoid rule for integrating the space between :math:`\left<\frac{dH}{d\lambda}\right>` values for each :math:`\lambda` sampled. | ||
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API Reference | ||
------------- | ||
.. autoclass:: alchemlyb.estimators.TI | ||
:members: | ||
:inherited-members: |