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Merge pull request #173 from OpenFreeEnergy/cookbook_fixes
Fix cookbook rendering issues
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cookbook/bespoke_parameters_showcase.ipynb

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"source": [
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"# Recap\n",
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"\n",
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"So to recap the workflow can be reduced to the following steps:\n",
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"So to recap the workflow can be reduced to the following steps:\n\n",
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"- Plan the RBFE network\n",
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"- Create a single SMIRNOFF style force field with all of the bespoke parameters for the network using the BespokeFit `combine` CLI\n",
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"- Store the force field as a string in the OpenFE protocol under the `settings.forcefield_settings.small_molecule_forcefield` field\n",

cookbook/user_charges.ipynb

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"\n",
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"Unfortunately charge assignment can be both, a) time consuming for large molecules, and b) non-deterministic, especially when the molecule occupies a conformation far from a local minima in the AM1 energetic landscape. The latter can be particularly problematic as this can lead to significant differences in assigned partial charges between Protocol simulation repeats.\n",
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"\n",
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"To avoid these issues, we recommend applying `user charges` to `SmallMoleculeComponents`. In its simplest form, this is done by converting the `SmallMoleculeComponent` to an `OpenFF Molecule` calling the [OpenFF Molecule's `assign_partial_charges method`](https://docs.openforcefield.org/projects/toolkit/en/latest/api/generated/openff.toolkit.topology.Molecule.html#openff.toolkit.topology.Molecule.assign_partial_charges) and then re-loading it back into a `SmallMoleculeComponent` before further manipulation."
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"To avoid these issues, we recommend applying `user charges` to `SmallMoleculeComponents`. In its simplest form, this is done by converting the `SmallMoleculeComponent` to an `OpenFF Molecule` calling the OpenFF Molecule's [assign_partial_charges method](https://docs.openforcefield.org/projects/toolkit/en/latest/api/generated/openff.toolkit.topology.Molecule.html#openff.toolkit.topology.Molecule.assign_partial_charges) and then re-loading it back into a `SmallMoleculeComponent` before further manipulation."
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{

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