I will look into implementing that. Might be
1 -50 100 -51
IE minus signs. (This is an array)
On Mon, Feb 3, 2014 at 12:32 AM, Rzepa, Henry S h.rz...@imperial.ac.ukwrote:
On 3 Feb 2014, at 05:42, Robert Hanson hans...@stolaf.edu wrote:
Henry, you can animate frames in any order now.
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
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
Otis,
Chlorination_of_anisoleF.TXT contains what? A gaussian log file?
I think your script has 9 different start points, but they all proceed in a
positive direction from that point?
I guess I want to re-order the frames in a Gaussian file, ie show 57 to 26,
then immediately jump to frame 1
Henry,
Sorry, I should have cut to the chase on what we're doing. The .txt file is a
multi-frame molfile. Rather than rely on Jmol animation modes, we run it frame
by frame ourselves. Cutting through my verbose specifics:
1) Load the animation file into Jmol.
Note on the above: You're thinking
On 2 Feb 2014, at 15:05, Otis Rothenberger osrot...@chemagic.com wrote:
Henry,
Sorry, I should have cut to the chase on what we're doing. The .txt file is a
multi-frame molfile.
Yes, so its up to the user to convert each Gaussian log file to a multiframe
molfile. In fact, since Jmol
Henry,
OK, I see what your saying. But I'm confused on one point. I don't think
conversion to molfile is required. Am I wrong on this point?
It seems to me that once the multi-frame file is in Jmol, a frame is a frame
(scripting-wise). Shouldn't something like the following work?
var filePath
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.ukwrote:
Has anybody solved this
On 3 Feb 2014, at 05:42, Robert Hanson hans...@stolaf.edu wrote:
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.
Great! It is common nowadays
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