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Update README.md
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README.md
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@@ -52,6 +52,10 @@ The data set is split into 1500 tetra-peptides in the train set, 400 in validati
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Each peptide in the train set is simulated for 50ns using classical molecular dynamics and the
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water is simulated using an implicit water model. Each other peptide is simulated for 500ns.
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## Model training and checkpoints
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Model checkpoints and config files are also included, and source code for training the model can be found [here](https://github.com/microsoft/timewarp).
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Each peptide in the train set is simulated for 50ns using classical molecular dynamics and the
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water is simulated using an implicit water model. Each other peptide is simulated for 500ns.
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# AD-3 Alanine dipeptide data set
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This folder contains a minimal data set of two long MD trajectories for alanine
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dipeptide, the simplest dipeptide (22 atoms).
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## Model training and checkpoints
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Model checkpoints and config files are also included, and source code for training the model can be found [here](https://github.com/microsoft/timewarp).
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