Author Topic: Statpt problem in optimization  (Read 5372 times)


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Statpt problem in optimization
« on: November 30, 2012, 02:06:22 PM »
Hi all,

I have one questions related to statpt and relax in turbomole. I tried to do potential energy scanning of one bond: N-Cu in my system. But the geometry optimization failed within one or two cycle.
I checked my output file, I found that the failure resulted from abnormal ending of  statpt. I searched on Google, I got that it may be from some problem of the internal coordinate of my system.
However, it works when I choose the option of relax in the geometry optimization (default is statpt). Could someone tell me how to solve this problem of statpt?

And then I also tried to do potential energy scanning of bond C=O of residue Glu. Although I chose the default option of statpt, it works.

The only difference between the two cases I could find was that the bond in the former case is not a real bond, while it is a real bond in the latter case. Will that make much difference?

So what are the performance of option statpt and relax? Is statpt better than relax, or is option relax good enough?

Thanks very much!