Skip to content

Issues: openforcefield/standards

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

22 Open 14 Closed
22 Open 14 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
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

Interaction between preset charges/charge_from_moleucles and virtual sites underspecified SMIRNOFF
#69 opened Sep 19, 2024 by mattwthompson
4
Document charge assignment hierarchy SMIRNOFF
#68 opened Sep 13, 2024 by mattwthompson
5
Clarify improper definition in spec, including figure illustrating torsions
#65 opened Apr 12, 2024 by jchodera
1
match="once", match="all_permutations" not described in spec
#64 opened Mar 20, 2024 by lilyminium
2
SMIRNOFF spec should link to stable versions of external docs
#56 opened Sep 18, 2023 by mattwthompson
SMIRNOFF: Support other mixing/combination rules SMIRNOFF
#52 opened Jun 27, 2023 by mattwthompson
Coulomb PME convergence criteria no specified? SMIRNOFF
#50 opened Jun 6, 2023 by mrshirts
2
SMIRNOFF: Remove details not part of the specification
#49 opened Mar 2, 2023 by mattwthompson
SMIRNOFF: Allow vdW potentials other than 12-6 Lennard-Jones
#46 opened Nov 30, 2022 by mattwthompson
3
Website should be versioned
#20 opened Nov 16, 2021 by mattwthompson
SMIRNOFF: Support interpolated improper torsions SMIRNOFF
#19 opened Nov 10, 2021 by mattwthompson
6
SMIRNOFF: definition of vacuum dielectric constant? SMIRNOFF
#17 opened Sep 30, 2021 by mrshirts
1
SMIRNOFF: CMAPs SMIRNOFF
#14 opened Jun 29, 2021 by mattwthompson
1
SMIRNOFF: Can handlers of the same type with different functional forms co-exist? SMIRNOFF
#10 opened Jun 16, 2021 by mattwthompson
2
SMIRNOFF: Clarifying the meaning of switch_width SMIRNOFF
#9 opened Jun 16, 2021 by mattwthompson
@mattwthompson
5
SMIRNOFF: Using non-integer bond orders in interpolation SMIRNOFF
#8 opened Jun 16, 2021 by mattwthompson
1
@mattwthompson
2
SMIRNOFF: Cut-off electrostatics not allowed SMIRNOFF
#6 opened Jun 16, 2021 by mattwthompson
Infrastructure: Communicating optional depdendencies
#4 opened May 26, 2021 by mattwthompson
2
SMIRNOFF: Unclear which section(s) are optional and/or depend on each other SMIRNOFF
#2 opened May 13, 2021 by mattwthompson
1
@mattwthompson
1
Should default_idivf in SMIRNOFF spec be "1" or "auto"? SMIRNOFF
#13 opened Nov 2, 2020 by jchodera
2
Changes to the GBSA spec and implementation
#47 opened Aug 15, 2019 by j-wags
1
Address open questions on SMIRNOFF format spec revamp
#48 opened Oct 16, 2018 by davidlmobley
@j-wags
9
ProTip! Add no:assignee to see everything that’s not assigned.