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View All on GitHub Update docs to use Sage 2.3.0 22 days ago
good first issue
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm
Update (most) tests to use Sage 2.3.0 22 days ago
good first issue
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm
Support 4-site water models in Amber export 2 months ago
help wanted virtual sites amber
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm
Run code snippets in CI 5 months ago
documentation good first issue github_actions
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm
Remove (this) packmol wrapper 6 months ago
good first issue system preparation
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm
Deprecate (this) Packmol wrapper 6 months ago
good first issue system preparation
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm
Update examples to use `openff-packmol` 6 months ago
good first issue system preparation
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm
Bump dependencies in docs environment 9 months ago
good first issue dependencies
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python
#amber#forcefield#gromacs#interoperability#lammps#molecular-simulation#openmm