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talagayev committed Jan 27, 2024
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## OpenMMDL Setup

**OpenMMDL Setup** will allow you to prepare the files needed to perform an protein-ligand complex MD simulation with **OpenMM**.
**OpenMMDL Setup** will allow you to prepare the files needed to perform a protein-ligand complex MD simulation with **OpenMM**.

### Usage

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**OpenMMDL Analysis** performs an analysis of the MD simulation obtained from **OpenMMDL Simulation**.
It analyzes the protein-ligand complex interactions throughout the MD trajectory, delivering the list of
all possible interactions. In addition, it generates interaction fingerprints, provides the most occurring so called Binding Modes
all possible interactions. In addition, it generates interaction fingerprints, provides the most occurring so-called Binding Modes
and displays the transitions between the separate binding modes.

If there is no ligand given, OpenMMDL-Analysis will instead analyze the trajectory on stable watermolecules
and cluster those at positions where in at least 75% of the MD a watermolecule is present. Outputs include a PDB with representative waters
and a CSV of nearby protein Residuenumbers and chains as well as PDBs of each water cluster.
If there is no ligand given, **OpenMMDL Analysis** will instead analyze the trajectory on stable water molecules
and cluster those at positions where in at least 75% frames of the MD a water molecule is present. Outputs include a PDB with representative waters
and a CSV of nearby protein residue numbers and chains as well as PDBs of each water cluster.


### Usage
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```
openmmdl_visualization
```
Then edit the notebook to include the output of your analyis.
Then edit the notebook to include the output of your analysis.
## Copyright
Copyright (c) 2022, Valerij Talagayev, Yu Chen, Niklas Piet Doering & Leon Obendorf (Wolber lab)

#### Acknowledgements
#### Acknowledgments

The Script is based upon the OpenMM Toolkit [OpenMM](https://github.com/openmm)
Many thanks to all of the creators and contributors of the OpenMM Toolkit, especially a big thank you to [jchodera](https://github.com/jchodera), [peastman](https://github.com/peastman), [mikemhenry](https://github.com/mikemhenry) and the whole [choderalab](https://github.com/choderalab)
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