Henry, you can animate frames in any order now.
animation frame [ 51 50 49 48 47 46 45 (etc) 27 1 2 3 4 5 6 7 (etc)....]
I think I forgot to document that. It was introduced in Jmol 13.1.
Bob
On Sun, Feb 2, 2014 at 2:57 AM, Rzepa, Henry S <h.rz...@imperial.ac.uk>wrote:
> Has anybody solved this one?
>
> Gaussian computes an IRC by starting at the transition state (frame 1)
> and following the IRC down to a rest in one direction (lets say frame 25),
> then starting again from the geometry of frame 1 (this will now be
> numbered 26) and computing the IRC in the other direction, down to say
> frame 51.
>
> So to display a smooth IRC (one capable of palindromic reversal), one
> needs to load the frames in the order:
>
> 51 > 27 > 1 > 25 (this avoids repeating 26, which is the same as 1).
>
> Unless I missed it, I do not think the frame command can be used to set
> up this sequence? Can anyone enlighten me?
>
> I would point out that it is not unusual to compute IRCs with a total of
> perhaps 400 frames, and loading and animating these frames is going to be
> a tough ask of JSmol (and possibly Jmol as well). Perhaps one should not
> try IRCs with so many frames at all?
>
>
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--
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