Discussions

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  Best way to update positions and velocities for an OpenFF Interchange?

  orionarcher started Mar 7, 2024 in General · Closed

  

  

  

  

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  how to best save ligand parametrisation

  dprovasi asked Feb 27, 2024 in Q&A · Answered

  

  

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  Using Interchange to convert an openmm.System to an Amber PRMTOP file

  mattwthompson started Jan 5, 2024 in Infrastructure

  

  

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  Likely upcoming change to partial charge assignment using the OpenFF Toolkit with the RDKit+AmberTools backend

  j-wags announced Dec 19, 2023 in Announcements

  

  

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  Question about MBAR

  faranak1991 started Sep 12, 2023 in alchemiscale User Questions

  

  

  

  

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  NIST ThermoML, DOIs

  faranak1991 asked Jul 11, 2023 in Q&A · Unanswered

  

  

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  pdb loading

  faranak1991 asked Jul 3, 2023 in Q&A · Answered

  

  

  

  

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  Caching QC calculations between sessions in BespokeFit

  orionarcher started Jun 2, 2023 in Infrastructure

  

  

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  Pathway to adding missing elements? (e.g. Mg, Si)

  orionarcher asked May 19, 2023 in Q&A · Answered

  

  

  

  

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  grabbing results without stored scoped-key.dat

  JenkeScheen started May 30, 2023 in alchemiscale User Questions

  

  

  

  

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  Early alchemiscale results

  IAlibay started Apr 24, 2023 in alchemiscale User Questions

  

  

  

  

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  Sharing & workshoping alchemiscale utility scripts

  IAlibay started Apr 24, 2023 in alchemiscale User Questions

  

  

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  [ENH] Alchemiscale task provenance

  IAlibay started Apr 24, 2023 in alchemiscale User Questions

  

  

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  Unable to make OFFMol from RDMol: RDMol has unspecified stereochemistry

  suice07 started Apr 19, 2023 in General

  

  

  

  

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  Inferring stereochemistry

  orionarcher started Apr 20, 2023 in General · Closed

  

  

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  Force fields for materials/battery applications

  davidlmobley started Mar 27, 2023 in Ideas

  

  

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  Is it currently possible to parameterize small (drug) molecules that have net charge != 0 with sage2?

  josephdepaoloboisvert asked Sep 29, 2022 in Q&A · Answered

  

  

  

  

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  Test issue

  wontfix This will not be worked on

  lilyminium started Jan 27, 2023 in Show and tell

  

  

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  Aromaticity of Imidizoliums

  bug Something isn't working priority:low effort:high aromaticity chemical-perception

  benjamindjensen started Jan 6, 2023 in Science

  

  

  

  

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  Welcome to Open Force Field Discussions!

  lilyminium announced Jan 27, 2023 in Announcements

  

  

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  Are aromatic rings kekulized before assigning parameters?

  wenyan4work started Oct 3, 2022 in Science

  

  

  

  

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  Torsions with 90/270 degree phases are sometimes mis-applied

  bug Something isn't working

  wenyan4work started Aug 16, 2022 in Science

  

  

  

  

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  Issue with coordinates after equilibration

  yabmtm started Jul 14, 2021 in General

  

  

  

  

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  Post translational modifications example/tutorial

  DNA2RNA started Jul 28, 2020 in Show and tell

  

  

  

  

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  MDL aromaticity model doesn't recognize aromatic atoms in HIS and TRP

  aromaticity chemical-perception

  j-wags started Apr 13, 2022 in Science

  

  

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