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Small README adjustments to OpenFF-benchmark-ligand-fragments-v2.0
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dotsdl committed Sep 24, 2021
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### Description

A torsiondrive dataset created from the [OpenFF FEP benchmark dataset](https://github.com/openmm/openmmforcefields/tree/master/openmmforcefields/data/perses_jacs_systems) ligands. The ligands are fragmented using openeye/ambertools and openff-fragmenter before having key torsions driven.
A torsiondrive dataset created from the [OpenFF FEP benchmark dataset](https://github.com/openmm/openmmforcefields/tree/master/openmmforcefields/data/perses_jacs_systems) ligands.
The ligands are fragmented using openeye/ambertools and openff-fragmenter before having key torsions driven.
Multiple specifications are included alongside the openff default to be used for benchmarking.

This second version expands the original dataset with new fragments produced by openff-fragmenter after its refactor as the performance is now slightly different in some cases depending on which backend toolkit is used
and fixes some known issues around incorrect stereochemistry. Here we combine fragments from both antechamber and openeye backends into one dataset.
This second version expands the original dataset with new fragments produced by openff-fragmenter after its refactor,
as the performance is now slightly different in some cases depending on which backend toolkit is used,
and fixes some known issues around incorrect stereochemistry.
Here we combine fragments from both antechamber and openeye backends into one dataset.

### General Information

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'spec_description': 'A default spec for gaff-2.11',
'spec_name': 'gaff-2.11',
'store_wavefunction': 'none'}
```

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