actlist
Just Got Here
12:01:08 PM PDT - Wed, Sep 5th 2012
Dear All,

 Is there a way to see in the output file that the actlist keyword is freezing the requested atoms other than comparing the coordinates in susequent geometries in the optimization process?

Thanks,
Neeraj

Forum Vet
2:05:32 PM PDT - Wed, Sep 5th 2012
The gradient for those atoms in the actlist should be zero.

If you would be using zcoord to freeze an internal coordinate, it would be listed with a star.

Bert

Quote:Neerajrai Sep 5th 7:01 pm
Dear All,

 Is there a way to see in the output file that the actlist keyword is freezing the requested atoms other than comparing the coordinates in susequent geometries in the optimization process?

Thanks,
Neeraj

Just Got Here
12:42:15 PM PDT - Thu, Sep 6th 2012
Thanks Bert. I am using Cartesian coordiantes. I was hoping to see it written explicitly some place in the output file that these atoms would be frozen during the optimization!

--
Neeraj

Quote:Bert Sep 5th 9:05 pm
The gradient for those atoms in the actlist should be zero.

If you would be using zcoord to freeze an internal coordinate, it would be listed with a star.

Bert

Quote:Neerajrai Sep 5th 7:01 pm
Dear All,

 Is there a way to see in the output file that the actlist keyword is freezing the requested atoms other than comparing the coordinates in susequent geometries in the optimization process?

Thanks,
Neeraj

Forum Regular
4:49:23 PM PDT - Tue, Oct 2nd 2012
Hi Neeraj,

The geometry and gradients are printed out after each optimization step. The ones that are frozen are printed out with zero gradients.

Best,
-Niri


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