Update examples #1981
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j-wags
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Dec 17, 2024
examples/using_smirnoff_in_amber_or_gromacs/export_with_interchange.ipynb
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| @@ -1,21 +1,12 @@ | |||
| { | |||
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(not blocking) some grammatical error/typos here but they predated your changes - "To exports to", "It use OpenFF Topology",
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examples/using_smirnoff_in_amber_or_gromacs/export_with_interchange.ipynb
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examples/using_smirnoff_in_amber_or_gromacs/export_with_interchange.ipynb
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examples/using_smirnoff_with_amber_protein_forcefield/BRD4_inhibitor_benchmark.ipynb
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examples/using_smirnoff_with_amber_protein_forcefield/BRD4_inhibitor_benchmark.ipynb
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j-wags
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Dec 17, 2024
docs/users/smirnoff.md
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| @@ -18,7 +18,7 @@ lengths to ensure reproducibility of results generated from its force fields. | |||
| The OpenFF Toolkit is the reference implementation of the SMIRNOFF spec. The | |||
| toolkit is responsible for reading and writing `.offxml` files, for | |||
| facilitating their modification, and for applying them to a molecular system in | |||
| order to produce an [`Interchange`] object. The OpenFF Interchange project then | |||
| order to produce an [`Interchange`] object. The Interchange project then | |||
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| order to produce an [`Interchange`] object. The Interchange project then | |
| order to produce an [`Interchange`] object. The Interchange object then |
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Thanks for the review - will go in with granularity later, but the warnings here are basically false positives |
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Several details in the examples were outdated. Change here mostly fall into the categories of