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kyleabeauchamp avatar kyleabeauchamp commented on August 20, 2024

See #8

Also, we should probably not impose an MDTraj requirement here, so it will have to be an openmm topology for now. It's easy enough to convert to MDTraj from OpenMM...

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kyleabeauchamp avatar kyleabeauchamp commented on August 20, 2024

Actually, I suppose we could also expose an MDTraj topology if we keep use local imports to avoid a install-time dependency.

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jhprinz avatar jhprinz commented on August 20, 2024

openmm.Topology is fine. mdtraj can convert easily enough. If there is no objection I would add the topology to some of the examples that I use. We can see if that makes sense.

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jchodera avatar jchodera commented on August 20, 2024

Let's use the OpenMM Topology for this.

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