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Merge pull request #96 from MobleyLab/mobley
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Add chemrxiv link
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davidlmobley authored Oct 17, 2017
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Latest release: [![DOI](https://zenodo.org/badge/62096511.svg)](https://zenodo.org/badge/latestdoi/62096511)

## Citations
#### Preprints
- [BLUES v1](https://chemrxiv.org/articles/Binding_Modes_of_Ligands_Using_Enhanced_Sampling_BLUES_Rapid_Decorrelation_of_Ligand_Binding_Modes_Using_Nonequilibrium_Candidate_Monte_Carlo/5406907) - ChemRxiv September 19, 2017
- [BLUES v2](https://doi.org/10.26434/chemrxiv.5406907.v2) - ChemRxiv September 25, 2017

## Manifest

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### Combining Moves
If you're interested in combining moves together sequentially–say you'd like to perform a rotation and translation move together–instead of coding up a new `Move` class that performs that, you can instead leverage the functionality of existing `Move`s using the `CombinationMove` class. `CombinationMove` takes in a list of instantiated `Move` objects. The `CombinationMove`'s `move()` method perfroms the moves in either listed or reverse order. Replicating a rotation and translation move on t, then, can effectively be done by passing in an instantiated TranslationMove (from the pseudocode example above) and RandomLigandRotation.
One important non-obvious thing to note about the CombinationMove class is that to ensure detailed balance is maintained, moves are done half the time in listed order and half the time in the reverse order.
```

## Versions:
- Version 0.0.1: Basic BLUES functionality/package
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