openmm/openmmforcefields

Issues

• Installation changes existing pytorch build

  #350 opened a month ago by eneskelestemur
  3

• Protein-Ligand System

  #347 opened 2 months ago by thegorilla10
  1

• Update to AmberTools23

  #280 opened a year ago by jchodera
  2

• Does the CHARMM36 force field include the CHARMM36m modifications?

  #298 opened a year ago by jgreener64
  7

• Update phosaa14SB reference

  #346 opened 3 months ago by IAlibay
  0

• Bring Espaloma tests back online

  #343 opened 4 months ago by mattwthompson
  0

• CHARMM DNA patches have a missing bond

  #341 opened 5 months ago by iwan-grin
  0

• CHARMM force fields not fully validated?

  #339 opened 6 months ago by rosemary-mantell-cresset
  0

• Support for simulations with multiple small molecule ligands

  #338 opened 6 months ago by JSLJ23
  4

• Residue name conflict with Amber ions and RNA

  #337 opened 6 months ago by chapincavender
  0

• Improve `espaloma` Support

  #336 opened 6 months ago by mikemhenry
  5

• enable espaloma tests on python 3.12

  #335 opened 7 months ago by mikemhenry
  1

• Support for ambertools23

  #327 opened 7 months ago by xiki-tempula
  5

• Add openeye to CI

  #331 opened 7 months ago by mikemhenry
  0

• SMIRNOFF energy test failing

  #330 opened 7 months ago by mattwthompson
  0

• AmberTools 23 causes openmmforcefield tests to fail

  #281 opened a year ago by jchodera
  6

• Updates for AmberTools 24

  #328 opened 7 months ago by mattwthompson
  0

• Exception: Multiple non-identical matching templates found for residue 2 (SER): SER, DSER.

  #326 opened 7 months ago by hungd238
  6

• No template found for residue 67 (NRQ). The set of atoms matches ..., but the bonds are different.

  #325 opened 8 months ago by dishu1
  6

• Correct documentation -- partial charges

  #312 opened a year ago by ijpulidos
  3

• Petition to support parameterization using `CGenFF` for small molecules

  #317 opened a year ago by taoliu032
  1

• Parametrization tests failing

  #316 opened a year ago by ijpulidos
  3

• Incomplete GROMACS top file when using openff with parmed or interchange for GAFF

  #295 opened a year ago by pablo-osmo
  2

• Specify partial charge generation method for small molecules

  #311 opened a year ago by ijpulidos
  1

• Template cache searches are too slow

  #302 opened a year ago by mark-mackey-cresset
  7

• heavy hydrogens - applied to both solvent and solute?

  #310 opened a year ago by SchroedingersLion
  6

• Fix broken badges

  #308 opened a year ago by jchodera
  5

• Check if partial charges are preserved when using `from-molecule` charge method in `EspalomaTemplateGenerator`

  #282 opened a year ago by ijpulidos
  2

• EspalomaTemplateGenerator cannot properly load espaloma models trained with dropouts and batch normalization

  #263 opened a year ago by kntkb
  0

• Unable to Download

  #301 opened a year ago by ZhouChenghui
  5

• using GAFF: ValueError: Found multiple definitions for atom type: c

  #303 opened a year ago by SchroedingersLion
  15

• Saving trajectory without wrapping

  #304 opened a year ago by CheggQuery
  1

• Add support for fetching forcefield from URL

  #267 opened 2 years ago by mikemhenry
  1

• SystemGenerator support for custom force fields (e.g. from openff-bespokefit)

  #299 opened a year ago by arjun-nufc
  5

• "No template found for residue..." Error

  #297 opened a year ago by jaketanderson
  4

• Make passing user supplied partial charges to SystemGenerator an explicit keyword?

  #296 opened a year ago by IAlibay
  1

• Amber Lipid21 two 1-4 scaling error

  #291 opened a year ago by gohdavid
  3

• Pin to ambertools <= 22 until we can sort out changes to GAFF2 behavior

  #286 opened a year ago by jchodera
  3

• Allow passing a toolkit registry through to SystemGenerator

  #285 opened a year ago by IAlibay
  2

• Create UFFTemplateGenerator

  #284 opened a year ago by jchodera
  0

• Failure to locate and parse OpenFF force fields

  #283 opened a year ago by nielskm
  10

• Plugin architecture?

  #275 opened a year ago by jchodera
  2

• Add CI test branches with and without OpenEye license

  #279 opened a year ago by jchodera
  1

• Grab forcefield from URL

  #276 opened a year ago by mikemhenry
  2

• Fix failing tests

  #278 opened a year ago by jchodera
  0

• Incorrect H-O bond length in Amber OPC3

  #272 opened a year ago by chapincavender
  0

• source of amber ion parameters

  #269 opened 2 years ago by thempel
  1

• Best way to protonate ligands / small molecules to get them ready for GAFF

  #261 opened 2 years ago by razvanmarinescu
  1

• GAFF - ValueError: No template found for residue 571 (58H) - MWE

  #260 opened 2 years ago by razvanmarinescu
  11

• Unable to make OFFMol from RDMol: RDMol has unspecified stereochemistry.

  #259 opened 2 years ago by razvanmarinescu
  4