diff --git a/cookbook/bespoke_parameters_showcase.ipynb b/cookbook/bespoke_parameters_showcase.ipynb index eb3ea93..7b90cf0 100644 --- a/cookbook/bespoke_parameters_showcase.ipynb +++ b/cookbook/bespoke_parameters_showcase.ipynb @@ -132,7 +132,7 @@ "source": [ "# Recap\n", "\n", - "So to recap the workflow can be reduced to the following steps:\n", + "So to recap the workflow can be reduced to the following steps:\n\n", "- Plan the RBFE network\n", "- Create a single SMIRNOFF style force field with all of the bespoke parameters for the network using the BespokeFit `combine` CLI\n", "- Store the force field as a string in the OpenFE protocol under the `settings.forcefield_settings.small_molecule_forcefield` field\n", diff --git a/cookbook/user_charges.ipynb b/cookbook/user_charges.ipynb index b90e946..b3c4484 100644 --- a/cookbook/user_charges.ipynb +++ b/cookbook/user_charges.ipynb @@ -45,7 +45,7 @@ "\n", "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", "\n", - "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." + "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." ] }, {