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Data conversion

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  • Feature matrix
  • From chemical codes to CML
    • ADF
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    • Amber
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    • CASTEP
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  • From CML to HTML5 report
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AmberΒΆ

  • control
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  • header
  • input.file
  • gpuinfo
  • amber.parm
    • atomic.number
    • atom.type
    • residue
    • residue.pointer
  • amber.nctraj
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