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Are Unbiased Trajectories Required for dTRAM PMF profile estimations #1601

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Cal-JWRW opened this issue Jun 9, 2023 · 0 comments
Open

Are Unbiased Trajectories Required for dTRAM PMF profile estimations #1601

Cal-JWRW opened this issue Jun 9, 2023 · 0 comments

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@Cal-JWRW
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Cal-JWRW commented Jun 9, 2023

I am using the estimate_umbrella_sampling function with the dtram estimator in order to get an unbiased PMF profile for an umbrella sampling study of membrane permeation. I would like to check the implied timescales in order to select a suitable lagtime for this process. Is there anyway to do this without access to a corresponding set of unbiased simulations?
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