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75 Open 277 Closed
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Issues list

Protein-ligand example has non-zero charge
#1136 opened Jan 10, 2025 by mattwthompson
Position restraints in GROMACS files gromacs relating to GROMACS
#1135 opened Jan 10, 2025 by mattwthompson
(Request) Add option to add CMMotionRemover to OpenMM systems openmm
#1127 opened Dec 16, 2024 by lilyminium 0.4.1
1
1
Use constraints when inferring bond graph in Interchange.from_openmm openmm
#1125 opened Dec 11, 2024 by mattwthompson 0.4.1
Consider allowing importing OpenMM objects with different numbers of particles openmm
#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 openmm
#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
1
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 help wanted Seeking input from the community 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
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