Issues

• ERROR for assigning angles.

  mosdef-hub/foyer#628 · Filter by author laowang-os opened on Aug 6, 2025
  16

• Foyer documentation example usage does not work

  mosdef-hub/foyer#608 · Filter by author xingyu-alfred-liu opened on Mar 27, 2025
  1

• Is it possible to combine multiple forcefields to parametrise the same molecule?

  mosdef-hub/foyer#594 · Filter by author iGulitch opened on Nov 25, 2024
  1

• XML file with OPLS-AA forcefield parameters is outdated

  mosdef-hub/foyer#590 · Filter by author iGulitch opened on Oct 23, 2024

• Foyer 2.0 Release Discussion

  documentationfeature
  mosdef-hub/foyer#570 · Filter by author CalCraven opened on Jun 20, 2024 · 2.0

• Allowing automated atom typing for larger system(>=100 molecules) upon providing the exact coeff. for each atom,bond,angle,dihedral,impropers,etc. for it's smaller individual component( 1 molecule) .data file

  mosdef-hub/foyer#569 · Filter by author amannsonii3 opened on Jun 20, 2024
  1

• ParmEd residue matching assumes ordered residues

  mosdef-hub/foyer#504 · Filter by author CalCraven opened on Apr 21, 2022

• Add more precision to the standard XMLs

  mosdef-hub/foyer#490 · Filter by author bc118 opened on Dec 21, 2021

• foyer.forcefield.apply does not carry over atomic_number information from the input structure

  mosdef-hub/foyer#466 · Filter by author jennyfothergill opened on Sep 28, 2021

• Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs?

  mosdef-hub/foyer#446 · Filter by author bc118 opened on Jul 21, 2021
  3

• Use masses defined in the forcefield XMLs instead of common elemental mass for atomistic systems

  mosdef-hub/foyer#426 · Filter by author justinGilmer opened on Jun 18, 2021
  1

• Hard to assign differing charges to the same elements importing a CIF file

  mosdef-hub/foyer#419 · Filter by author bc118 opened on May 29, 2021

• How to handle post atomtyping adjustments?

  question
  mosdef-hub/foyer#406 · Filter by author jennyfothergill opened on Apr 16, 2021

• Graph matching for partial charge application?

  mosdef-hub/foyer#387 · Filter by author rsdefever opened on Mar 8, 2021

• Add Missing Atoms in OPLSAA ForceField

  mosdef-hub/foyer#378 · Filter by author umesh-timalsina opened on Feb 12, 2021

• Plugin system for grammar styles

  mosdef-hub/foyer#377 · Filter by author justinGilmer opened on Jan 29, 2021
  1

• Foyer incompatible with "Foyer XML" files from Siepmann's website

  mosdef-hub/foyer#360 · Filter by author chr218 opened on Sep 29, 2020
  3

• Incorrect atom types in PSF when using gaff.xml

  mosdef-hub/foyer#328 · Filter by author jpotoff opened on Mar 10, 2020
  3

• Foyer should identify missing parameters when it fails

  feature
  mosdef-hub/foyer#323 · Filter by author jpotoff opened on Mar 2, 2020
  18

• Perform bulk simulations of newly typed OPLS molecules

  mosdef-hub/foyer#321 · Filter by author rmatsum836 opened on Feb 27, 2020

• Defining a Foyer XML format

  mosdef-hub/foyer#317 · Filter by author mattwthompson opened on Feb 18, 2020
  1

• Checklist for Adding OPLS Parameters

  documentation
  mosdef-hub/foyer#314 · Filter by author rmatsum836 opened on Feb 13, 2020

• Unify files used in force field validation

  good first issuetesting
  mosdef-hub/foyer#309 · Filter by author mattwthompson opened on Jan 30, 2020
  2

• Update atomtype function in utils.py

  mosdef-hub/foyer#306 · Filter by author rmatsum836 opened on Jan 17, 2020

• Torsion fitting and generating openmm forces or parmed interactions?

  featurequestion
  mosdef-hub/foyer#304 · Filter by author ahy3nz opened on Jan 6, 2020
  1