[Jmol-users] Spartan PC .spartan reader implemented

Thu, 13 Jul 2006 13:39:03 -0700

Looks good Bob.
Any news of the equivalent Mac Spartan files?

script ERROR: ScriptException:java.io.FileNotFoundException: http://www.stolaf.edu/people/hansonr/jmol/test/proto/acetic acid.spartan
    Script line:load "acetic acid.spartan"
should be acetic%20acid.spartan ??

All the best

Nick

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On 13 Jul 2006, at 21:17, [EMAIL PROTECTED] wrote:


Message: 3

Date: Thu, 13 Jul 2006 10:27:17 -0500

From: Bob Hanson <[EMAIL PROTECTED]>

Subject: [Jmol-users] Spartan PC .spartan reader implemented

To: [email protected]

Message-ID: <[EMAIL PROTECTED]>

Content-Type: text/plain; charset=ISO-8859-1; format=flowed


Jmol 10.x.23 reads Spartan PC binary .spartan files. These files contain 

molecular orbitals as well as dipole and vibration information.


If both MOs and vibrational modes are present, the first model (frame 1) 

holds the MOs (isosurface mo 1, isosurface mo 2, etc.), and the second - 

n-the  models are one per vibration. A reasonable cutoff appears to be 

about 0.008. I'm not exactly sure how this correlates to relative 

probability.


One idea I haven't implemented but could would be to color these based 

on occupancy -- different default colors for occupied vs unoccupied.


Enjoy!


Bob Hanson


See http://www.stolaf.edu/people/hansonr/jmol/test/proto/new.htm


Bob


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