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[ Ticket #392 ] Add support for multi-molecule Gamess input
Date:
07/12/07 14:36
Submitted by:
unset 		Assigned to:
unset
Category:
Rendering 		Priority:
5
Ticket group:
Feature Request 		Resolution:
Resolved
Summary:
Add support for multi-molecule Gamess input
Original submission:
With Molekel 4.3 it was possible to show the course of a geometry optimization or the path of a reaction calculated with GAMESS as an animation. Obviously this is not possible anymore with Molekel 5.1. I found this feature very helpful. Is it planned to add the feature again?
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Comment Date By
Yes you are right, atom trajectories are not animated in the downloadable versions of Molekel 5; they are however animated in one of the versions we are using here due to a code change that was never committed.
This has been fixed in trunk rev. 466 and will be available in the next version of Molekel. 		08/16/07 09:50 varetto
Tried with GAMESS_TS-ifolow.log renamed as *.gamout from the data folder. File contains above tag 39 times. Animation Preferences were set to: Animation: On, Animation mode :Trajectory, Time step (ms): 30. The corresponding properties widget says: Number of frames: 1; Trajectory: No. Clicking: Start Animation does not show animation. No error messages. Can this be confirmed? (Molekel 5.1.1.4, Windows XP) 07/23/07 06:38 unset
Actually the code for reading GAMESS files is the same as Molekel 4.3 so the feature should be supported; try loading a GAMESS file and animate it (set animation mode to trajectory); if it doesn't work it's a bug; please do report any error you get.
All the code does is to check for the tag "COORDINATES OF ALL ATOMS ARE (ANGS)" and add the atom coordinates below the tag to an animation step. 		07/17/07 10:30 varetto
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Ticket change history
Field Old value Date By
status_id Pending 02/12/08 03:28 molekel
close_date 12/31/69 19:00 02/12/08 03:28 molekel
category_id Unset 08/16/07 09:50 varetto
resolution_id Unset 08/16/07 09:50 varetto
priority 1 08/16/07 09:50 varetto
status_id Unset 07/17/07 10:30 varetto
priority 5 07/17/07 08:59 varetto

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