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Load topology from JSON file #319

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jan-stevens opened this issue May 15, 2023 · 1 comment
Open

Load topology from JSON file #319

jan-stevens opened this issue May 15, 2023 · 1 comment
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enhancement New feature or request

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@jan-stevens
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Adding support for loading molecule topologies from JSON files. For large and simple systems, JSON-based topology files are easily created and speed up the generation of the topology object tremendously. (i.e., for the 500Kb chromosome)

An initial idea for implementing this would be simply using the from_json function of the MetaMolecule class in order to add all the molecules iteratively to an empty topology object.

@jan-stevens jan-stevens added the enhancement New feature or request label May 15, 2023
@fgrunewald
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to add to this we could also directly generate a tpr file. This way we save the grompp step ...

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