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Integration between 'single ligand' and 'batch' updates #27

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AlvaroSmorras opened this issue Feb 10, 2024 · 0 comments
Open

Integration between 'single ligand' and 'batch' updates #27

AlvaroSmorras opened this issue Feb 10, 2024 · 0 comments

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@AlvaroSmorras
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Hi!

I leave just as a reminder for myself to think on changing it. Now, the batch execution of amber-prepare copies manually the files needed for each ligand. Each time we implement a new variable/file, this breaks (e.g. now with the custom forcefield). I don't think we should keep copying the files there. It would be easier adding a '../' prefix or something similar when passing down every file from the single ligand execution to the batch.

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