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I encountered issues when attempting to load RMG's Chemkin output into ChemkinPro. The problems are related to the syntax of species names:
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.
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).
The text was updated successfully, but these errors were encountered:
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
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:
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.
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).
The text was updated successfully, but these errors were encountered: