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TODOs based on tester feedback #33

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jhenin opened this issue Jun 26, 2023 · 1 comment
Closed
5 tasks done

TODOs based on tester feedback #33

jhenin opened this issue Jun 26, 2023 · 1 comment

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@jhenin
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jhenin commented Jun 26, 2023 •
edited by gbrannigan
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  • Fix kJ/mol instead of kcal/mol in notebook
  • Step A.1.d : say where the « atomPermutation » line should be added
  • Step B.2.a and other namd runs: change path of log file, add error output
  • Step C.3.a : Error in the Colvar module, due to typo in TI.tcl « outputEnergies on » instead of « outputEnergy on »
  • Step E.6 : The abscissa axis is in mM in the PDF tutorial but the notebook outputs it in μM
@jhenin
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jhenin commented Jun 26, 2023

#32 fixed by 409b1db

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@jhenin @gbrannigan