[Jmol-developers] OSX / general issues

[Neil Donahue]

Apologies if this is the wrong place to post bug reports... I am using Jmol-5 on a G4 powerbook to read G98 log files. There are a few issues. Only 4 really qualifies as a bug, or at least a bug-like feature...


1. The distribution script invokes ksh, which OSX/darwin does not have by default. I changed it to bash and it seemed to work fine

2. The jmol window does not reliably become front when I click on it. This may have just been fixed by 10.2.4, which I installed last night, so belay that.

3. A log file produced by an optimization *ENDS* with the most important configuration -- it is interesting to view the progress of the optimization as an animation, but there should be an option to view the final configuration by default. This is especially annoying because the final configuration remains displayed only so long as the animation window exists -- release the window and the model snaps back to the initial guess

4. If one optimizes with keyword 'nosymm' jmol reports a seemingly empty file -- I have a feeling it keys on 'standard orientation' for frames, and only 'input orientation' exists when nosymm is used.

5. An energy graph on with the optimization would be very nice!

Nice app! I have been quite frustrated that good apps like molekel are not available under OSX/darwin -- this is the first good viewer I have found for OSX.

Neil Donahue
Assistant Professor
Departments of Chemistry and Chemical Engineering
1106 Doherty Hall
Carnegie Mellon University
Pittsburgh, PA 15213
(412) 268-4415
(412) 268-7139 (Fax)
(412) 418-9026 (cell)
[EMAIL PROTECTED] (email)
http://kinetics.web.cmu.edu/~nmd



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