AMBER Archive (2004)

Subject: Re: AMBER: questions about NMODE

Date: Wed Apr 28 2004 - 16:47:18 CDT

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

Here is my input file:

Normal mode analysis, coordinates have been minimized
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.
> It looks like you are ready to do the normal mode calculation.

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