On 08/20/2013 01:18 AM, Robert Hanson wrote:
Sure.
rotate BEST
does more than simple 90-degree rotations. Could be different definitions
of what is best of course. What it has now is smallest volume with
thinnest side directed toward the user and longest side along X.
Were you sure to
It now reads the energy of the first model, but only the positions for the rest.
Readers of this conversation should note the typo in the getProperty below:
should be- print getProperty(modelInfo.models[1].energy)
From: Robert Hanson [hans...@stolaf.edu]
I use MacMolplt to stitch together GAMESS/ Firefly IRC output files. When you
add extra frames there is a check box to reverse the order. We have used this
for all the animations on chemtube3d.com
All the best
Nick
Sent from my iPad 2
On 20 Aug 2013, at 05:25,
That's probably because I don't have any IRC output from GAMESS. If you
send one to hans...@stolaf.edu, I can fix that.
On Tue, Aug 20, 2013 at 7:13 AM, Whitwell, George gwhitw...@ncwc.eduwrote:
It now reads the energy of the first model, but only the positions for
the rest.
Readers of
Hmm. Shouldn't work that way. ROTATE BEST initializes with a restore
orientation (or, at least it effectively does that, because it multiplies
in the inverse of the current rotation quaternion).
What was the exact sequence of commands you used there? As far as I know,
the only way it can give a
On 08/20/2013 04:20 PM, Robert Hanson wrote:
Hmm. Shouldn't work that way. ROTATE BEST initializes with a restore
orientation (or, at least it effectively does that, because it multiplies
in the inverse of the current rotation quaternion).
What was the exact sequence of commands you used
Rolf,
console problem -- yes, I saw that on a Mac last weekend. I'll look into
it. Something about the way the mouse events are being handled in Safari, I
think. Can you try Firefox or Very frustrating!
rotate: sorry, I can't reproduce that, hard as I try.
Rotate BEST
executes this:
q
On 08/20/2013 06:43 PM, Robert Hanson wrote:
Rolf,
console problem -- yes, I saw that on a Mac last weekend. I'll look into
it. Something about the way the mouse events are being handled in Safari, I
think. Can you try Firefox or Very frustrating!
I am not using Safari. I am using Firefox
I found it. A bug in the new JSmoljQueryExt.js that allows JSmol now to be
used with user-provided jQuery if desired.
See http://chemapps.stolaf.edu/jmol/zip/jmol-13.3.4_2013.08.20b.zip
I think that fixes the mouse problem -- or at least it should get rid of
that stream of messages coming from
http://chemapps.stolaf.edu/jmol/zip/jmol-13.3.4_2013.08.20b.zip
--
Introducing Performance Central, a new site from SourceForge and
AppDynamics. Performance Central is your source for news, insights,
analysis and
JSmol users,
With recent improvements to jQuery, I'm happy to announce that there is no
longer any need for any custom jQuery version for JSmol (JSmoljQuery.js). A
new file, JSmoljQueryExt.js extends jQuery to allow synchronous binary file
loading, MSIE cross-domain AJAX, and the popup menu and
Hi,
I have two questions regarding the reading of bonding in cif files.
I would like to load a cif file and use both the unit cell information and
the bonding information from the GEOM_BOND, but I have tried several
combinations of options, and can only seem to get the autobonding when the
unit
After a big network upgrade and installing the latest version (the one that
eliminated the need for JSmoljQuery), everything seems to be working fine.
I have tried various protonation and deprotonations on all of my test cases
and they all seem to produce no further issues.
Thank you very much!
super! Glad to have been a help. Do point us to it when you feel that is
appropriate.
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer
Easy question first: _ccdc_geom_bond_type should not be a big problem. I
do see what you are talking about. For example:
http://www.rsc.org/suppdata/cc/c2/c2cc34714h/c2cc34714h.txt
has A for aromatic. That is no problem.
A preliminary attempt is at
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