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Update alchemlyb.workflows.ABFE.rst
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xiki-tempula authored and orbeckst committed Apr 5, 2023
1 parent 2c1d153 commit 32500bb
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6 changes: 3 additions & 3 deletions docs/workflows/alchemlyb.workflows.ABFE.rst
Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,7 @@ to the following code (The log is configured by logger). ::
>>> workflow = ABFE(units='kcal/mol', software='GROMACS', dir=dir,
>>> prefix='dhdl', suffix='xvg', T=298, outdirectory='./')
>>> workflow.run(skiptime=10, uncorr='dhdl', threshold=50,
>>> methods=('MBAR', 'BAR', 'TI'), overlap='O_MBAR.pdf',
>>> estimators=('MBAR', 'BAR', 'TI'), overlap='O_MBAR.pdf',
>>> breakdown=True, forwrev=10)


Expand Down Expand Up @@ -142,7 +142,7 @@ to the data generated at each stage of the analysis. ::
>>> # Decorrelate the data.
>>> workflow.preprocess(skiptime=10, uncorr='dhdl', threshold=50)
>>> # Run the estimator
>>> workflow.estimate(methods=('mbar', 'bar', 'ti'))
>>> workflow.estimate(estimators=('mbar', 'bar', 'ti'))
>>> # Retrieve the result
>>> summary = workflow.generate_result()
>>> # Plot the overlap matrix
Expand All @@ -158,4 +158,4 @@ API Reference
-------------
.. autoclass:: alchemlyb.workflows.ABFE
:members:
:inherited-members:
:inherited-members:

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