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doc box formatting
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jgreener64 committed Nov 17, 2023
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Expand Up @@ -337,11 +337,14 @@ Currently atom classes are not supported, only atom types.
Residue patches, virtual sites, file includes and any force types other than `HarmonicBondForce`/`HarmonicAngleForce`/`PeriodicTorsionForce`/`NonbondedForce` are currently ignored.

!!! tip "Obtaining compatible structure files"

Future work will increase the features and robustness when reading in structure files. In the mean time, the following tips may help you to read in a file correctly and without errors:

- Make sure there are no missing residues or heavy atoms. Tools such as [MODELLER](https://salilab.org/modeller) and [SCWRL4](http://dunbrack.fccc.edu/lab/scwrl) can fix these issues.
- Remove the hydrogen atoms and add them back [using OpenMM](http://docs.openmm.org/latest/userguide/application/03_model_building_editing.html#adding-hydrogens), which will ensure they have atom names compatible with the OpenMM force field files.
- Make sure that all residue names match the corresponding residue template name and that all atom names match the appropriate atom in the residue template.
- Non-standard residues also require `CONECT` records for Chemfiles to assign bonds correctly, see for example [a compatible alanine dipeptide file](https://github.com/noeblassel/SINEQSummerSchool2023/blob/main/notebooks/dipeptide_nowater.pdb).

Some PDB files that read in fine can be found [here](https://github.com/greener-group/GB99dms/tree/main/structures/training/conf_1).

To run on the GPU, set `gpu=true`.
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