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Re: IRC difference between .irc and .out files

Alex Granovsky
gran@classic.chem.msu.su


Dear Nick,

yes, this is by the code design.

Do you suggest to always dump information for TS itself to the .irc files as well?
It would be very easy to implement this feature if you think it could be useful.

Regards,
Alex


On Mon Jul 12 '10 10:29pm, Nick Greeves wrote
---------------------------------------------
>We have used Firefly extensively to generate IRC sequences for ChemTube3D - it works really nicely. We have just noticed that joining the forward and backward .irc files produces a sequence with one less frame than that using forward and backward .out files.

>It appears that the transitions state itself is omitted from the .irc files but is present in the .out files. I was surprised by this but it may be intended.

>Is there a reason for this difference between the output files? Is there a clear reason for using one over the other?

>Regards
>Nick


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