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[BUG] Discover converter does not appear to be reading the correct timestep #638

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ChiCheng45 opened this issue Jan 17, 2025 · 0 comments
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Description of the error
Running a temperature calculation on the Discover trajectories found in the MDANSE-Examples repo shows large differences between the temperatures calculated using the velocities from the MD output and with numerical derivatives. Here are the results with order = 0 (blue) and order = 5 (orange) with cubane (top) and sushi (bottom).

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The velocities from the MD output are correct since they give a temperature of around 300 and 200 K for cubane and sushi respectively. The numerical derivatives are correct since they provide accurate results with other trajectories. Both Discover trajectories have a time step of 1 fs seems suspiciously like some default value.

@ChiCheng45 ChiCheng45 added the bug Something isn't working label Jan 17, 2025
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