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Problem restarting simulations #34

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tlfobe opened this issue Jan 20, 2021 · 0 comments
Open

Problem restarting simulations #34

tlfobe opened this issue Jan 20, 2021 · 0 comments

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@tlfobe
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tlfobe commented Jan 20, 2021

When a folding simulation is ended before it writes the final structure, and is restarted at a later time, the old energy trajectory from the incomplete simulation is still left on the energy.txt file (I imagine also on the structures.txt file too). This results in these jumps shown in the energy trajectories.

image

Need to add a check to see if the energy file exists when the number of steps is zero. Otherwise, we should delete the old file.

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