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Loading RMG's Chemkin output files in ChemkinPro - species name syntax error #2743

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MichalKesl opened this issue Dec 5, 2024 · 0 comments

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@MichalKesl
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Bug Description

I encountered issues when attempting to load RMG's Chemkin output into ChemkinPro. The problems are related to the syntax of species names:

  1. Species names starting with numbers:
    Species names like 3-n-dodecyl(100) or 1-C11H23(198) trigger the error:
    "Error...species starts with a number". I resolved this issue by renaming the species but it complained when the name was too long to.

  2. Surface mechanism issues:
    In the surface mechanism, the site for adsorption is named, for example, site(3), which conflicts with the species list name SITE. This results in the error:
    "Error...site must precede THERMO data... SITE3."
    I resolved this issue by renaming the site to something like PT(S).

@MichalKesl MichalKesl changed the title Loading RMG's chemkin output files in ChemkinPro Loading RMG's Chemkin output files in ChemkinPro - species name syntax error Dec 5, 2024
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