On Aug 15, 2013, at 9:09 PM, Mary Varughese <maryvj1985.gmail.com> wrote:
> Sir,
>
> I read the error description. but what can i do to overcome this issue.?
The error description says that this error message is printed when the variance (which is more or less the square of the standard deviation) is zero (although the skew and kurtosis can still be zero when the variance is nonzero if the data is perfectly normally distributed).
Typically what this means is that all of the energies (for at least one term) is the same in each frame. There are many possible explanations for what can cause this. The 'correct' explanation for your case is going to depend on your data. You should look through the output files and analyze all of the energies to look for the culprit.
You can use MMPBSA.py to print out all of the energy contributions for each snapshot using the -eo flag. Note that this is just a warning that alerts you to unusual data. It is not necessarily an indication that something is definitely wrong.
Good luck,
Jason
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Received on Fri Aug 16 2013 - 16:00:02 PDT
