Skip to content

Issues: openforcefield/openff-interchange

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

75 Open 274 Closed
75 Open 274 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

(Request) Add option to add CMMotionRemover to OpenMM systems
#1127 opened Dec 16, 2024 by lilyminium
1
Use constraints when inferring bond graph in Interchange.from_openmm
#1125 opened Dec 11, 2024 by mattwthompson
Consider allowing importing OpenMM objects with different numbers of particles
#1124 opened Dec 11, 2024 by mattwthompson
Interchange export loses atom naming needs-info Needs more information from user(s)
#1114 opened Nov 21, 2024 by chabi-fin
1
add from_mbuild function needs-info Needs more information from user(s)
#1109 opened Nov 15, 2024 by mikemhenry
1
Interchange subtracts tolerance when packing boxes, whereas Evaluator didn't.
#1106 opened Nov 14, 2024 by lilyminium
3
Diagnose regression tests failing with OpenMM 8.2
#1101 opened Nov 12, 2024 by mattwthompson
Update integrator used in OpenMM driver bug Something isn't working openmm
#1096 opened Nov 7, 2024 by mattwthompson
Non-orthorhombic simulation boxes with LAMMPS lammps Relating to LAMMPS
#1091 opened Nov 2, 2024 by wutobias
4
Ensure charge increments of virtual sites' orientation atoms are logged documentation Improvements or additions to documentation
#1088 opened Nov 1, 2024 by mattwthompson
Document quirk of combining with isomorphic molecules documentation Improvements or additions to documentation
#1087 opened Oct 29, 2024 by mattwthompson
LAMMPS reports slightly different torsion energies lammps Relating to LAMMPS
#1086 opened Oct 29, 2024 by mattwthompson
7
Expose molecule-virtual site map enhancement New feature or request
#1076 opened Oct 9, 2024 by mattwthompson
1
Combining SMIRNOFF interchanges with isomorphic molecules with different charges uses only the charges from the latter molecule bug Something isn't working
#1075 opened Oct 8, 2024 by Yoshanuikabundi
7
Document how users can modify charges after creation documentation Improvements or additions to documentation
#1071 opened Oct 3, 2024 by mattwthompson
Support of virtual sites for creating an Interchange from_openmm enhancement New feature or request openmm virtual sites
#1063 opened Sep 26, 2024 by hannahbaumann
1
2
Add basic performance tests
#1020 opened Jul 29, 2024 by mattwthompson
Support writing to file-like objects good first issue Good for newcomers
#1001 opened Jul 9, 2024 by mattwthompson
Look into ordering of charge dictionary ergonomics
#970 opened Apr 22, 2024 by mattwthompson
Syncing topology and Interchange attributes ergonomics
#967 opened Apr 22, 2024 by mattwthompson
Interchange.to_gromacs() creates a topology with far too many atomtypes, which influences GROMACS performance gromacs relating to GROMACS
#961 opened Apr 9, 2024 by pbuslaev
4
Improved LAMMPS support. good first issue Good for newcomers lammps Relating to LAMMPS
#955 opened Apr 3, 2024 by mrshirts
2
Positions of MonovalentLonePair virtual sites is incorrect (does not affect simulations)
#939 opened Mar 20, 2024 by Yoshanuikabundi
1
[LAMMPS] Full unit-awareness when parsing LAMMPS outputs with drivers lammps Relating to LAMMPS
#902 opened Feb 14, 2024 by timbernat
3
Better support bond constraints in LAMMPS export feedback needed Could use feedback from users lammps Relating to LAMMPS
#892 opened Feb 7, 2024 by mattwthompson
2
ProTip! Type g i on any issue or pull request to go back to the issue listing page.