Discussions

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  Unifying user experience (UX) across OpenFE and external OpenFE-based protocols

  documentation Improvements or additions to documentation enhancement New feature or request

  ijpulidos started Jun 30, 2026 in Protocol Development

  

  

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  Aligning how we define chemicalsystems in the end states

  IAlibay started Jun 30, 2026 in Protocol Development

  

  

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  Some ABFE questions/observations

  sboresch asked Mar 16, 2026 in Q&A · Unanswered

  

  

  

  

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  different solvation patterns for states A and B in SEPTOP calculations

  dkarlov asked Mar 9, 2026 in Q&A · Answered

  

  

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  RBFE for covalently bound ligands

  nffaruk asked Jan 30, 2026 in Q&A · Unanswered

  

  

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  [User Research] How researchers work with scientific papers in drug discovery workflows

  Estabeed asked Jan 6, 2026 in Q&A · Unanswered

  

  

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  Resuming Runs

  beitom started Dec 1, 2025 in General

  

  

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  Implementing Heating and Restraint Ladder

  beitom started Oct 31, 2025 in General

  

  

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  No host atoms found for Boresch restraints in ABFE protocol for the Complex System

  cbatton asked Oct 30, 2025 in Q&A · Closed · Unanswered

  

  

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  Problems runing rbfe tutorial

  dkchalmers asked Aug 27, 2025 in Q&A · Answered

  

  

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  Problem with Python API and CLI

  nicolasrincont started Sep 26, 2025 in General

  

  

  

  

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  RBFE of protein mutations

  ABarancewicz asked Sep 7, 2025 in Q&A · Answered

  

  

  

  

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  Location of available forcefields

  CurtisColwell asked Aug 7, 2025 in Q&A · Answered

  

  

  

  

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  📣

  Combine calculation repeats using inverse-variance weighting

  jthorton announced Jul 9, 2025 in Announcements

  

  

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  Multiple GPUs / Sampler Method

  Dan-Burns started Jul 1, 2025 in General

  

  

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  Environment issues

  PabloNA97 started May 23, 2025 in General

  

  

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  General questions about RBFE

  AminaMnhr started Mar 6, 2025 in General

  

  

  

  

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  PE is NaN error during ASFE runs

  CurtisColwell asked Apr 28, 2025 in Q&A · Answered

  

  

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  FEP/REST Protocol to Enhance Conformational Sampling

  Kamecs started Apr 19, 2025 in General

  

  

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  How to add positional restraint ?

  Kamecs asked Apr 12, 2025 in Q&A · Unanswered

  

  

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  ❗

  2025.04.15 : gufe : dev group

  dotsdl announced Apr 18, 2025 in gufe : dev group meeting notes

  

  

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  Where are the water molecules?

  CurtisColwell asked Apr 14, 2025 in Q&A · Answered

  

  

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  membrane and arbitrary solvent support

  atravitz announced Jan 22, 2025 in Announcements

  

  

  

  

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  ❗

  2025.04.01 : gufe : dev group

  dotsdl announced Apr 1, 2025 in gufe : dev group meeting notes

  

  

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  synthesized vision for desired gufe developer documentation state

  dotsdl started Feb 4, 2025 in General

  

  

  

  

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