manglav
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manglav
I am trying to use a massive CSV (1M+ rows), with the X input having 400 dimensions. It's technically working but I had two main questions: 1. It seems like...
https://github.com/choderalab/openmmtools/blob/9334bc9cf7d31be62926a3867503d6c65e0a305a/openmmtools/multistate/multistatesampler.py#L704C18-L704C47 At the bottom of the function, the sampler states are saved to the checkpoint. However, even though the replica thermodynamic states are updated during equilibration, they are not saved...