| 12:42:15 PM PDT - Thu, Sep 6th 2012 |
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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!
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Neeraj
Quote:Bert Sep 5th 9:05 pmThe 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 pmDear 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 |