Discussions

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  Free energy difference as a function of time

  pallavsen007 asked Oct 16, 2024 in Q&A · Unanswered

  

  

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  openmmtools nc file parser for alchemlyb analysis

  coparks2012 asked Jan 26, 2023 in Q&A · Unanswered

  

  

  

  

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  2.4.1

  orbeckst announced Sep 19, 2024 in Announcements

  

  

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  How to create input without using a parser?

  9527567 asked Sep 18, 2024 in Q&A · Answered

  

  

  

  

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  Error in Analysing the data for ABFE

  jjmallen asked Sep 5, 2024 in Q&A · Unanswered

  

  

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  Why don't O_MBAR plots have 1s on the diagonals?

  StefanIvanovIBBR started Aug 17, 2023 in General

  

  

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  I have xvg file obtained from gromacs for many lambda states. Now I want to compute free energy of solvation using MBAR approach. I have used estimator .py file i.e, mbar_.py but couldn't able to run it. Below is the error.

  kishantchem asked Sep 16, 2023 in Q&A · Answered

  

  

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  Help needed for plotting convergence curves

  pallavsen007 started Jul 13, 2023 in General

  

  

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  Could not import forward_backward_convergence from alchemlyb.convergence

  Wangmt2023 asked Apr 26, 2023 in Q&A · Closed · Answered

  

  

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  O_MBAR Plot

  hl2500 asked Jan 4, 2023 in Q&A · Answered

  

  

  

  

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  Clambda needed to be in lambda list of MBAR in Amber

  adamkni asked Feb 20, 2023 in Q&A · Unanswered

  

  

  

  

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  pymbar 4.0 and API changes?

  question

  mrshirts started Jun 30, 2022 in General

  

  

  

  

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  2.0.0

  orbeckst announced Dec 13, 2022 in Announcements

  

  

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  1.0.1

  orbeckst announced Dec 10, 2022 in Announcements

  

  

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  1.0.0

  orbeckst announced Nov 1, 2022 in Announcements

  

  

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  About the way equilibrium_detection is computed

  xiki-tempula started Aug 18, 2022 in General

  

  

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  Should alchemlyb guarantee layout of dataframes?

  orbeckst started Jun 30, 2022 in General

  

  

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  0.7.0

  orbeckst announced Jul 23, 2022 in Announcements

  

  

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  0.6.0

  orbeckst announced Dec 29, 2021 in Announcements

  

  

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  Future of alchemlyb

  orbeckst started Aug 25, 2021 in General

  

  

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  Welcome to alchemlyb Discussions!

  orbeckst announced Aug 25, 2021 in Announcements

  

  

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  Bootstrapping: should it be at the alchemlyb level, or pymbar level?

  question

  mrshirts started May 8, 2019 in Ideas

  

  

  

  

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