Questions tagged [uncertainty-analysis]

Questions about error analysis or uncertainty analysis, including error propagation, blocking analysis, etc.

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How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?

When doing molecular dynamics simulations, there are countless sources of error (i.e. approximations and numerics). Molecular dynamics can be used to determine intrinsic thermal properties such as ...
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What software can perform block analysis on time sequence data?

I have a .xyz file for a trajectory and I want to perform block analysis on it, and to find the decorrelation time and to perform analysis on that as well. What ...