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use filenames to define input biopolymer and ligand files in SetupSampler.from_toml to setup systems #14

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kntkb opened this issue Mar 20, 2024 · 0 comments
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enhancement New feature or request

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kntkb commented Mar 20, 2024

currently, the biopolymer files are defined using target_class and target_name in config.yaml. This was initially intended to be used for training espaloma with RNA reweighting, but this should be more generalizable for other purposes. For example, create protein-ligand or protein systems using espaloma for pure simulation purposes.

@kntkb kntkb added the enhancement New feature or request label Mar 20, 2024
kntkb added a commit that referenced this issue Mar 22, 2024
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