Comments (1)
from openff-interchange.
Related Issues (20)
- Poor error handling in `Interchange.minimize` when positions are missing
- `Interchange.minimize` adds virtual sites to `Interchange.positions
- Support LJPME in OpenMM export HOT 1
- Support LJPME in GROMACS export
- Support LJPME in LAMMPS export
- Time value in inpcrd is messing up VMD visualization HOT 3
- from_openmm GAFF molecule cannt write to AMBER HOT 2
- `Interchange.to_pdb` does not work with `_SimpleAtom`s HOT 1
- Change installation instructions to recommend `mamba create` instead of `conda install`
- Allow electrostatics in single force + plugins HOT 4
- `_simple_topology_from_openmm` fails with `RecursionError` on large topologies HOT 5
- vdW energies not reported when vdW interactions defined by plugins HOT 1
- Improve error handling with missing parameters
- Boxes from OpenMM `System`s are `OpenFFQuantity[list[list[OpenMMQuantity]]]` HOT 13
- Check if masses in OpenMM are canonical or edited a la HMR HOT 2
- Support HMR in OpenMM export HOT 1
- Support HMR in GROMACS export HOT 4
- Better support bond constraints in LAMMPS export HOT 2
- NADP gives some inconsistent energies across engines. HOT 4
- [LAMMPS] Full unit-awareness when parsing LAMMPS outputs with drivers HOT 3
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