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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -19,9 +19,9 @@ The library includes implementations for the following flows:
1919- `` Centroid `` and `` Oriented `` flows, which can be used to fix the reference system before the map.
2020- A `` PCA `` flow to perform the transformation in uncorrelated coordinates.
2121
22- The library also include several utilities:
22+ The library also includes several utilities:
2323
24- - PyTorch wrappers for [ psi4] ( https://psicode.org/ ) and the Atomistic Simulation Environment (https://wiki.fysik.dtu.dk/ase/ )
24+ - PyTorch wrappers for [ psi4] ( https://psicode.org/ ) and the [ Atomistic Simulation Environment] ( https://wiki.fysik.dtu.dk/ase/ )
2525 to evaluate potential energies and forces with multiple molecular simulation engines.
2626- A PyTorch `` Dataset `` that can wrap an MDAnalysis `` Universe `` to train on molecular simulation trajectories.
2727- A PyTorch-accelerated (T)FEP estimator.
@@ -57,7 +57,7 @@ conda activate tfepenv
5757# Optional dependency using pip.
5858pip install ase
5959
60- # Install package in editable mode.
60+ # Install the package in editable mode.
6161git clone https://github.com/andrrizzi/tfep.git
6262cd tfep
6363pip install .
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