Discussions

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  Parametrizing a macrocyclic molecule

  shastry2358 started Feb 27, 2026 in Science

  

  

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  Openff (Charge Increment Model)

  Shahriar-Keshvari asked Sep 23, 2025 in Q&A · Unanswered

  

  

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  Alpha version of protein+small molecule FF available

  j-wags announced Oct 21, 2025 in Announcements

  

  

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  Sage 2.3.0 Release Candidate 2 now available

  j-wags announced Oct 15, 2025 in Announcements

  

  

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  SPICE Molecules that fail to load with OpenFF-Toolkit using Open-Eye

  jaclark5 started Sep 29, 2025 in General

  

  

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  (obsolete) 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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  High force constant for bond [#6:1]=[#8X1+0,#8X2+1:2]

  pbuslaev started Aug 26, 2025 in Science

  

  

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  Tutorial 04 (Optimizing Force Fields)

  Shahriar-Keshvari asked Aug 28, 2025 in Q&A · Answered

  

  

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  Best way to pass espaloma assigned protein-ligand complex system in solution to openff-interchange

  Kamecs asked Aug 12, 2025 in Q&A · Closed · Unanswered

  

  

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  Tutorial04 optimize.in file not found

  shastry2358 asked Jul 23, 2025 in Q&A · Unanswered

  

  

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  Too much "not ready for production" messaging in docs/examples

  j-wags started Jun 25, 2025 in General

  

  

  

  

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  Is it possible to treat nitrogens equivalently in, for example, [NH2+]=C(N)C ?

  therealchrisneale started Jun 4, 2025 in Science

  

  

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  NIST ThermoML, DOIs

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

  

  

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  OpenFF with RESP or AM1BCC charges

  pradipchm asked Mar 4, 2025 in Q&A · Unanswered

  

  

  

  

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  UndefinedStereochemistryError for achiral molecule

  kecherry asked May 13, 2025 in Q&A · Closed · Answered

  

  

  

  

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  Dealing with "standard" non-standard residues

  ferreira68 started Apr 18, 2025 in Infrastructure

  

  

  

  

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  FileNotFoundError .../constants.txt

  j-wags started Apr 10, 2025 in Infrastructure

  

  

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  Create a .offxml file from a .xml file

  FlorisLoffler asked Dec 4, 2024 in Q&A · Closed · Answered

  

  

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  Functional form of SMIRNOFF pair switch

  Jkmet asked Oct 2, 2024 in Q&A · Unanswered

  

  

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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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  #️⃣

  Question about MBAR

  faranak1991 started Sep 12, 2023 in alchemiscale User Questions

  

  

  

  

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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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