Author Topic: Cartesian coordinates for each optimazation step  (Read 6134 times)

Lara

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Cartesian coordinates for each optimazation step
« on: October 11, 2011, 02:44:51 PM »
Hello

I have Cartesian coordinates of a molecule and I want to make a structure optimization with jobex, lets say for 20 cycles.

In theory I should have new Cartesian coordinates for each cycle. How do I get this coordinates and especially the coordinates for the last cycle, if the energy is minimized?

I need this coordinates because my aim is to make a movie of the optimization by having snapshots for each cycle.

Best greetings from Germany
Lara  :)

janwahl

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Re: Cartesian coordinates for each optimazation step
« Reply #1 on: October 12, 2011, 01:38:26 PM »
Hi,
if you di a jobex, you will get a gradientfile wich can be used with molden using the tm2molden TURBOMOLE SCRIPT. Than you can see your optimization as a movie with energy gradient etc. you will be able to extract your coordinates at each step with molden...

The optimized coordinates will be in the coord file ( coord will be updated automaticaly during the jobex)

Best greeting from frankfurt...


Jan

Ian K

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Re: Cartesian coordinates for each optimazation step
« Reply #2 on: October 24, 2011, 07:16:16 PM »
Also, you can run the 't2x' script, which, without the '-c' argument (which makes it just give you the final geometry), will give you the geometries from each step of the optimisation in XYZ format.

I've used the Avogadro viewer (which automatically uses POV-ray for rendering each frame, if I recall correctly) to take a file containing this output and produce an animation in the past.