actlist


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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