Dear Dr. David Case,
Thank you very much for your help! When I did normal mode calculation
after CG minimization, I got this error message:
*********************************************************************
........
Root-mean-square gradient of input coords is 2.11537836
This is greater than the requested maximum: 1.E-05
..........
*********************************************************************
I tried both formatted and nonformatted input coordinates, which is
the result of CG minimization. Got the same error. From this error
message, my minimization is still far away from a minimum. It's not
true.
Here is my input file:
Normal mode analysis, coordinates have been minimized
&data
ntrun=1
cut=8.5
ntx=0
&end
END
do you think there is any problem in my input file?
Thanks again!
All the best
Dr. Xiaohua Hu
Chemistry Department
University of Memphis
>
> The above looks fine...should be plenty ready for normal mode
> analysis.
w.
>
> It looks like you are ready to do the normal mode calculation.
>
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Received on Wed Apr 28 2004 - 22:53:01 PDT
