[gmx-users] g_covar

[tangxuan]

Mark Abraham wrote:
> tangxuan wrote:
>> Mark Abraham wrote:
>>> tangxuan wrote:
>>>
>>>> Thanks for your reply. I have another question. I can get the 
>>>> coordinates covariance by option -ascii, but do you know how to get 
>>>> a exact covariance value for each atom?
>>>
>>> How do you mean "exact", and in what format?
>>>
>>> Mark
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>> Through the option -xpma, i can get a covariance map for the atoms, 
>> but the value of covariance can not be seen.
>> In my opinion, in the header of xpm file, these
>> "A  c #0000FF " /* "-0.011" */,
>> "B  c #1414FF " /* "-0.0102" */,
>> "C  c #2727FF " /* "-0.00935" */,
>> "D  c #3B3BFF " /* "-0.0085" */,
>> "E  c #4E4EFF " /* "-0.00765" */,
>> "F  c #6262FF " /* "-0.0068" */,
>> "G  c #7676FF " /* "-0.00595" */,
>> "H  c #8989FF " /* "-0.0051" */,
>> "I  c #9D9DFF " /* "-0.00425" */,
>> "J  c #B1B1FF " /* "-0.0034" */,
>> "K  c #C4C4FF " /* "-0.00255" */,
>> "L  c #D8D8FF " /* "-0.0017" */,
>> "M  c #EBEBFF " /* "-0.00085" */,
>> "N  c #FFFFFF " /* "0" */"
>> just give a range which the covariance value of atoms belong to.  
>> However, I want to get a value, but not a range for the covariance  
>> of atoms.
>
> Yes, but that's not what I asked. What is unsatisfactory with the 
> -ascii output?
>
> Mark
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>
It is ok. I just want to know if i can convert the data in -ascii output 
to value of atom covariance.

Tang