Skip to content

Issues: mosdef-hub/foyer

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

64 Open 134 Closed
64 Open 134 Closed
Author
Filter by author
Label
Filter by label
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Milestones
Filter by milestone
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Error when foyer is imported
#543 opened Jul 27, 2023 by qqlovekerry
9
Failed Docker build
#540 opened Jun 9, 2023 by daico007
Improper dihedral coefficients in oplsaa.xml
#509 opened Jul 12, 2022 by HUANGZR86
7
ParmEd residue matching assumes ordered residues
#504 opened Apr 21, 2022 by CalCraven
Parametrized structure has non-zero charge.
#501 opened Apr 1, 2022 by thangckt
1
Add more precision to the standard XMLs
#490 opened Dec 21, 2021 by bc118
foyer.forcefield.apply does not carry over atomic_number information from the input structure
#466 opened Sep 28, 2021 by jennyfothergill
Only create connections if connection type exist while parameterizing gmso.Topology
#459 opened Aug 31, 2021 by umesh-timalsina
Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs?
#446 opened Jul 21, 2021 by bc118
3
Use masses defined in the forcefield XMLs instead of common elemental mass for atomistic systems
#426 opened Jun 18, 2021 by justinGilmer
1
Hard to assign differing charges to the same elements importing a CIF file
#419 opened May 29, 2021 by bc118
How to handle post atomtyping adjustments? question
#406 opened Apr 16, 2021 by jennyfothergill
Graph matching for partial charge application?
#387 opened Mar 8, 2021 by rsdefever
Foyer Parameterization should not be dependent on package specific data-structures
#386 opened Mar 6, 2021 by umesh-timalsina
1
Add Missing Atoms in OPLSAA ForceField
#378 opened Feb 12, 2021 by umesh-timalsina
Plugin system for grammar styles
#377 opened Jan 29, 2021 by justinGilmer
1
Multiple definitions for same atom type
#374 opened Jan 12, 2021 by bkpgh
3
Foyer incompatible with "Foyer XML" files from Siepmann's website
#360 opened Sep 29, 2020 by chr218
3
Parallelizing option for foyer
#331 opened Mar 23, 2020 by daico007
5
Incorrect atom types in PSF when using gaff.xml
#328 opened Mar 10, 2020 by jpotoff
3
Foyer should identify missing parameters when it fails feature
#323 opened Mar 2, 2020 by jpotoff
18
Perform bulk simulations of newly typed OPLS molecules
#321 opened Feb 27, 2020 by rmatsum836
Defining a Foyer XML format
#317 opened Feb 18, 2020 by mattwthompson
1
Checklist for Adding OPLS Parameters documentation
#314 opened Feb 13, 2020 by rmatsum836
Unify files used in force field validation good first issue testing
#309 opened Jan 30, 2020 by mattwthompson
2
ProTip! Updated in the last three days: updated:>2023-09-19.