Henry,
I'm not sure if this helps your situation, but we run animations in our own
loop (e.g. below). You can pretty much do whatever you want with respect to
frame display:
var filePath = "animations/Chlorination_of_anisoleF.TXT";
var frameInterval = .1;
load @filePath;hide *;background black;set echo top center;font echo 36
serif;color echo yellow;echo VMK Molecular Movies|Presents|Aromatic Clorination
Reaction;delay 3;
animation off;hover off;color label pink;select formalCharge <> 0;label %C;set
echo top left;font echo 16 sansserif;
color echo yellow;select *;var j = getProperty("modelInfo","modelCount");
for (var i = 1; i <= j; i++){
frame @i;
if (i == 2){display *;echo Start with a bit of aluminum chloride.;delay
3;echo;}
if (i == 3){display *;echo Add some dichlorine.;delay 3;echo;}
if (i == 18){display *;echo Add anisole.;delay 3;echo;}
if (i == 79){display *;echo A cyclohexadienyl cation intermediate;delay
3;echo;}
if (i == 81){display *;echo A resonance contributor;delay 3;echo;}
if (i == 86){display *;echo Another resonance contributor;delay 3;echo;}
if (i == 93){display *;echo A 4th resonance contributor;delay 3;echo;}
if (i == 159){display *;echo Loss of a proton, ;delay 3;echo;}
if (i == 167){display *;echo regenerates the aromatic ring.;delay 3;}
delay @{frameInterval};
}
echo The final product is 1-chloro-4-methoxy-benzene.;delay 3;boundbox
{*};centerat boundbox;zoom 0;
Otis
--
Otis Rothenberger
o...@chemagic.com
http://chemagic.com
On Feb 2, 2014, at 3:57 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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