AMBER Archive (2004)

Subject: Re: AMBER: questions about NMODE

From: xhu1_at_memphis.edu
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
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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