Incredible!
Load, frame all, and the following is instructive and fun to watch:
for (var i = 1; i < 35; i++) { var j = i+1;compare {model=j} {model=i}
ROTATE TRANSLATE 0.0;delay .5 }
Like I said. That file has been around for years, with lots of people
asking about changing the C1 C2 fixed position. It's also nice to know the
file's origin.
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
----------------------------------------
From: "Robert Hanson" <[email protected]>
Sent: Monday, February 28, 2011 9:13 PM
To: [email protected], [email protected]
Subject: Re: [Jmol-users] Finally! A nice cyclohexane chair/chair flip demo
load http://wetche.cmbi.ru.nl/organic/cyclohexane/jm/chxinv.xyz
for (var i = 1; i < 35; i++) { var j = i+1;compare {model=j} {model=i}
ROTATE TRANSLATE 0.0 }
There are 35 models. This runs through the models, rotating and translating
each model to be the best match to the previous model in the set.
Originally written for aligning proteins, it turns out the COMPARE command
does a pretty fair job with simple reactions as well.
Bob
On Mon, Feb 28, 2011 at 6:52 PM, Otis Rothenberger <[email protected]>
wrote:
Bob,
I can get the translated coordinates and frame adjustments from the state
script of your page, so I have no problem loading your adjusted data for
Hen's file. But I have looked at that file for years and said, "Boy I'd
like to translate the those coordinates."
So, just as a Jmol learning exercise, how'd ya do it? I don't mean the
details - just some gentle pointers.
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
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