Supcrt reaction independent file defaults

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rip3.txt

Instead of running supcrt directly from the command line for each file, I've created a script (run_supcrt.s) to speed things up. By default we use:

  • the dprons98.dat database file produced from the slop98.dat database.
  • the rip3.txt file of saved supcrt parameters. Unless you want the same parameters we use, which is unlikely, you'll need to build a new file by running supcrt. Our default responses (which are represented in the rip3.txt file) to the questions asked by supcrt (./supcrt) are:
    • would you like to use the default thermodynamic database? (y/n)
      • n
    • specify filename for thermodynamic database:
      • dprons98.dat
    • specify solvent phase region:
      • 1 = one-phase region
    • specify independent state variables
      • 2 = temperature (degC), pressure (bars)
    • would you like to use the univariant curve option;
      • n
    • specify tablulation option:
      • 1 = calculate ISOBARIC (T) tables
    • specify table-increment option:
      • 1 = calculate tables having uniform increments
    • specify ISOBARS(bars)
      • 250.0, 250.0, 0.
    • specify TEMP(degC) range
      • 0, 350, 50
    • would you like to save these reaction-independent parameters to a file (y/n):
      • y
    • specify filename for reaction independent parameters
      • rip3.txt
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