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Issues list

Dihedrals lost in Interchange.from_gromacs bug Something isn't working gromacs relating to GROMACS
#978 opened Apr 26, 2024 by mattwthompson
1
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
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
1
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
_simple_topology_from_openmm fails with RecursionError on large topologies bug Something isn't working openmm
#868 opened Jan 5, 2024 by hjuinj
15
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
Allow user-defined thermo_style options enhancement New feature or request lammps Relating to LAMMPS
#804 opened Sep 8, 2023 by mattwthompson
Example of a use case that requires Interchange.from_openmm documentation Improvements or additions to documentation
#788 opened Aug 11, 2023 by j-wags
Allow from_openmm to accept systems with barostats. openmm
#784 opened Aug 3, 2023 by mattwthompson
Support 4-site water models in Amber export amber Relating to files or programs in the Amber suite help wanted Seeking input from the community virtual sites
#783 opened Aug 3, 2023 by mattwthompson
4
Further tidy prose in examples
#757 opened Jun 29, 2023 by mattwthompson
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