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Issues list

from_smirnoff _without_ charge_from_molecules silently assigns all isormophic molecules the same partial charges
#1059 opened Sep 20, 2024 by IAlibay
charge_from_molecules silently ignores isomorphic molecules in list, only using the first entry
#1058 opened Sep 20, 2024 by IAlibay
Passing a Molecule without charges to from_smirnoff's charge_from_molecules fails ungracefully ergonomics good first issue Good for newcomers
#1057 opened Sep 20, 2024 by IAlibay
1
[ENH] Add support for HMR with virtual sites enhancement New feature or request openmm
#1056 opened Sep 19, 2024 by IAlibay
1
[DOCS] Document HMR virtual site limitation documentation Improvements or additions to documentation openmm
#1055 opened Sep 19, 2024 by IAlibay
to_openmm_positions includes virutal sites but Interchange.positions.to_openmm() does not documentation Improvements or additions to documentation ergonomics openmm
#1054 opened Sep 19, 2024 by IAlibay
2
SMIRNOFFElectrostaticsCollection.charges does not report cached charges bug Something isn't working
#1052 opened Sep 18, 2024 by mattwthompson
Partial charge assignment using charge_from_molecules on virtual sites / charge increments can be unexpected.
#1050 opened Sep 16, 2024 by IAlibay
7
Created OpenMM Topology and System virtual site atom indices don't match openmm
#1049 opened Sep 16, 2024 by IAlibay
6
[ENH] Improve logging / user experience for charge assignment
#1048 opened Sep 14, 2024 by IAlibay
4
Add basic performance tests
#1020 opened Jul 29, 2024 by mattwthompson
JSON roundtrip doesn't work with from_openmm generated system
#1003 opened Jul 12, 2024 by IAlibay
3
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
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
ProTip! Updated in the last three days: updated:>2024-09-18.