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Parameter Sweep for Semi-Empirical MS Simulations #7

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hechth opened this issue Oct 30, 2023 · 0 comments
Open

Parameter Sweep for Semi-Empirical MS Simulations #7

hechth opened this issue Oct 30, 2023 · 0 comments
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hechth commented Oct 30, 2023 •
edited by wverastegui
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This issue explores the effect of changing a target parameter on the predicted MS. It's intended for in-house use, though having scripts to handle this could be useful for a more permanent implementation.
@hechth hechth closed this as completed Jan 3, 2024
@hechth hechth reopened this Feb 12, 2024
@wverastegui wverastegui self-assigned this Jul 25, 2024
@wverastegui wverastegui changed the title Update submission scripts to also work with DFT Parameter Sweep for Semi-Empirical MS Simulations Oct 10, 2024
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@hechth @zargham-ahmad @wverastegui