On Fri, Nov 19, 2010, Khaled Barakat wrote:
>
> I'm running nmode analysis to calculate the entropy approximation
> using nmode analysis. Every time I run the mm_pbsa.pl script I get the
> following error :
>
> Root-mean-square gradient of input coords is 0.32880514300531744
> This is greater than the requested maximum: 1.00000000000000005E-004
>
> I followed the mailing list and increased the number of minimization
> steps before running the nmode analysis. No matter how long I run it,
> I am getting the same value for GNORM = 0.328805E+00.
You should examine the output file of the minimization for clues as to why it
is not working.
....dac
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Received on Sun Nov 21 2010 - 05:30:03 PST
