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74 Open 272 Closed
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Issues list

Interchange export loses atom naming
#1114 opened Nov 21, 2024 by chabi-fin
1
add from_mbuild function
#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
Field 'is_plugin' defined on a base class was overridden by a non-annotated attribute
#1098 opened Nov 10, 2024 by SimonBoothroyd
2
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
JSON roundtrip doesn't work with from_openmm generated system bug Something isn't working
#1003 opened Jul 12, 2024 by IAlibay
6
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
Check if masses in OpenMM are canonical or edited a la HMR openmm
#888 opened Feb 7, 2024 by mattwthompson
2
ProTip! no:milestone will show everything without a milestone.