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Create a brer.utilities module. Provide utility functions for collecting and managing the currently available samples of the conformational ensemble.
Gather trajectory outputs from completed iterations from which to construct the conformational ensemble.
Construct a new simulation input from an arbitrary element of the prev_state collection. Determine the working directory path and return a new SimulationInput with the checkpoint file from the previous production work dir.
Create a
brer.utilities
module. Provide utility functions for collecting and managing the currently available samples of the conformational ensemble.Requires #23
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