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Add extra advanced qcxms parameters #585

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wverastegui opened this issue Sep 23, 2024 · 0 comments · Fixed by #586
Closed

Add extra advanced qcxms parameters #585

wverastegui opened this issue Sep 23, 2024 · 0 comments · Fixed by #586
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@wverastegui
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Add the MD time step (tstep) and electronic temperature (etemp) parameters to the QCxMS neutral run tool. Verify that parameters are printed in the .in file.
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Add tstep and etemp parameters to the QCxMS tool RECETOX/galaxytools
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