On Sat, Mar 24, 2018, Robert DeLisle wrote:
>
> The conjgrad and newton steps are obvious, but for the final nmode call, I
> see the following output:
>
> 1 -24.811
> 2 -11.550
> 3 -8.155
> 4 -6.698
> 5 -5.157
> 6 -4.132
> 7 -3.205
> 8 -2.037
> 9 -1.273
> 10 -0.547
> 11 -0.000
> 12 0.000
> 13 0.000
> 14 1.038
> 15 2.073
> 16 5.582
> 17 6.925 0.592 1.986 8.734
> 18 7.556 0.592 1.986 8.561
> 19 7.689 0.592 1.986 8.526
> 20 8.634 0.592 1.986 8.296
> 21 8.941 0.592 1.986 8.227
Each line is a normal mode, starting from the lowest frequency, and
going up. (I agree that the output should be labelled better.) The
fact that you have 10 negative frequencies suggests that you are not
close enough to a local minimum: check your rms gradient.
You can see examples in $AMBERHOME/AmberTools/test/nab/Run.nmode*
...good luck.....dac
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Received on Sun Mar 25 2018 - 08:30:02 PDT
