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92 Open 226 Closed
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Issues list

Add Interchange.to_amber amber Relating to files or programs in the Amber suite feedback needed Could use feedback from users
#1038 opened Aug 16, 2024 by mattwthompson
GROMACS Residue IDs not incremented when writing multiple copies of a unique molecule bug Something isn't working gromacs relating to GROMACS
#1028 opened Aug 7, 2024 by mattwthompson
1
Add basic performance tests
#1020 opened Jul 29, 2024 by mattwthompson
Improve handling of residue IDs/numbers in GROMACS files
#1016 opened Jul 19, 2024 by mattwthompson
7
JSON roundtrip doesn't work with from_openmm generated system
#1003 opened Jul 12, 2024 by IAlibay
2
Support writing to file-like objects good first issue Good for newcomers
#1001 opened Jul 9, 2024 by mattwthompson
Make Interchange.topology required? help wanted Seeking input from the community question Further information is requested
#994 opened Jun 18, 2024 by mattwthompson
1
experimental/openmmforcefields/gaff.ipynb is failing on openff-docs
#977 opened Apr 26, 2024 by Yoshanuikabundi
3
Look into ordering of charge dictionary ergonomics
#970 opened Apr 22, 2024 by mattwthompson
Easier indexing into collections ergonomics
#968 opened Apr 22, 2024 by mattwthompson
1
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
NADP gives some inconsistent energies across engines.
#894 opened Feb 8, 2024 by Yoshanuikabundi
4
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
Check if masses in OpenMM are canonical or edited a la HMR
#888 opened Feb 7, 2024 by mattwthompson
2
Improve error handling with missing parameters
#876 opened Jan 29, 2024 by mattwthompson
Allow electrostatics in single force + plugins
#863 opened Dec 20, 2023 by SimonBoothroyd
4
Time value in inpcrd is messing up VMD visualization
#854 opened Nov 23, 2023 by GregorySchwing
3
Support LJPME in LAMMPS export
#851 opened Nov 21, 2023 by mattwthompson
Support LJPME in GROMACS export gromacs relating to GROMACS
#850 opened Nov 21, 2023 by mattwthompson
Bond information missing from water forcefields
#843 opened Nov 16, 2023 by GregorySchwing
13
Let users specify LAMMPS data file path in MDConfig.write_lammps_input lammps Relating to LAMMPS
#806 opened Sep 8, 2023 by mattwthompson
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