Issues

• gufe now requires openff-nagl so it is no longer optional

  OpenBioSim/biosimspace#556 · Filter by author lohedges opened on Sep 23, 2026
  1

• Support for setting up and analysing non equilibrium free energy calculations

  roadmap
  OpenBioSim/biosimspace#535 · Filter by author lohedges opened on Jul 22, 2026

• Membrane proteins setup

  roadmap
  OpenBioSim/biosimspace#534 · Filter by author lohedges opened on Jul 22, 2026

• Explore avenues for community support

  roadmap
  OpenBioSim/biosimspace#533 · Filter by author lohedges opened on Jul 22, 2026

• Bespoke ligand forcefield generation

  roadmap
  OpenBioSim/biosimspace#531 · Filter by author lohedges opened on Jul 17, 2026

• Metalloenzyme protein setup support

  roadmap
  OpenBioSim/biosimspace#530 · Filter by author lohedges opened on Jul 17, 2026

• AI co-scientist for target specific drug-binding pipeline

  roadmap
  OpenBioSim/biosimspace#529 · Filter by author lohedges opened on Jul 17, 2026

• AI co-scientist for structure preparation

  roadmap
  OpenBioSim/biosimspace#528 · Filter by author lohedges opened on Jul 17, 2026

• AI-native documentation

  roadmap
  OpenBioSim/biosimspace#527 · Filter by author lohedges opened on Jul 17, 2026

• Request for correction/feedback: OpenSciFlow BioSimSpace entry and workflow metadata

  OpenBioSim/biosimspace#526 · Filter by author kkkniengLiu opened on Jul 5, 2026
  1

• DBMolecules deprecation

  OpenBioSim/biosimspace#521 · Filter by author lohedges opened on Jun 16, 2026

• Support Membrane Protein pre-equilibration in Biosimspace via Gromacs

  OpenBioSim/biosimspace#405 · Filter by author Roy-Haolin-Du opened on Jun 12, 2025
  5

• Cookbook

  Feature

  OpenBioSim/biosimspace#386 · Filter by author jmichel80 opened on Feb 4, 2025

• Convergence issue with pymbar 4

  OpenBioSim/biosimspace#380 · Filter by author lohedges opened on Jan 10, 2025

• [BUG?] Incompatible AMBER atom names for protein cap residues

  bug
  OpenBioSim/biosimspace#365 · Filter by author jmichel80 opened on Nov 1, 2024
  4

• What about ff99-disp

  OpenBioSim/biosimspace#346 · Filter by author bcossins opened on Sep 29, 2024
  6

• Support for openff-bespokefit

  enhancementroadmap
  OpenBioSim/biosimspace#262 · Filter by author jmichel80 opened on Mar 13, 2024
  9

• Matching atoms and merging ring systems (fused rings, different hybridisation states) - issues

  enhancement
  OpenBioSim/biosimspace#103 · Filter by author annamherz opened on Jun 15, 2023
  8

• Faster MCS Calculation

  enhancement
  OpenBioSim/biosimspace#6 · Filter by author kexul opened on Feb 14, 2023
  7