gmso
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Published
20 hours ago •
mosdef-hub
mosdef-hub
External support
Keeping track of various classes in other packages we want to convert to and/or from
| Data structure | Package | Typed or Un-typed? | Converting from | Converting to |
|---|---|---|---|---|
| Compound | mBuild | Un-typed | Support | Support |
| Structure | ParmEd | Either | Partial support | Partial support |
| Topology | MDTraj | Either | ||
| Topology/Modeller/System | OpenMM | Either? | #371 | #99, #371 |
| networkx | Graph | Either? | ||
| Open Babel | Molecule/others | Un-typed |
PySIMM has a much smaller scope than this package but at some point conversions to/from it could be supported
https://github.com/polysimtools/pysimm