From 32500bb0d70e2c99ec9d33b7afd6aae000dae479 Mon Sep 17 00:00:00 2001 From: Zhiyi Wu Date: Wed, 5 Apr 2023 14:53:35 +0100 Subject: [PATCH] Update alchemlyb.workflows.ABFE.rst --- docs/workflows/alchemlyb.workflows.ABFE.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/workflows/alchemlyb.workflows.ABFE.rst b/docs/workflows/alchemlyb.workflows.ABFE.rst index 65da1a5a..b6460c03 100644 --- a/docs/workflows/alchemlyb.workflows.ABFE.rst +++ b/docs/workflows/alchemlyb.workflows.ABFE.rst @@ -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) @@ -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 @@ -158,4 +158,4 @@ API Reference ------------- .. autoclass:: alchemlyb.workflows.ABFE :members: - :inherited-members: \ No newline at end of file + :inherited-members: