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I noticed that when calculating thermo on dev.rmg.mit.edu, gauche corrections are added to rings while in java ring corrections are omitted completely for ring containing species.
Somehow I feel that the java approach is the easiest way to go and define ring corrections relating to the "strain free open ring analogue". Although someone will have to rewrite the code that the ring structure gets recognized and all internal gauche /cis/1,5 corrections are discarded while external effect in branches and between branches and the ring should still be accounted for.
The text was updated successfully, but these errors were encountered:
I noticed that when calculating thermo on dev.rmg.mit.edu, gauche corrections are added to rings while in java ring corrections are omitted completely for ring containing species.
Somehow I feel that the java approach is the easiest way to go and define ring corrections relating to the "strain free open ring analogue". Although someone will have to rewrite the code that the ring structure gets recognized and all internal gauche /cis/1,5 corrections are discarded while external effect in branches and between branches and the ring should still be accounted for.
The text was updated successfully, but these errors were encountered: