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It'd be great to be able to run simulations in implicit solvent. There are some libraries that could be usefull, but most of them are fully-cpu oriented. We should also consider whether is worth it or not to consider a GPU implementation.
It'd be great to be able to run simulations in implicit solvent. There are some libraries that could be usefull, but most of them are fully-cpu oriented. We should also consider whether is worth it or not to consider a GPU implementation.