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.


On Sun, Feb 2, 2014 at 2:57 AM, Rzepa, Henry S <h.rzepa@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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