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.
Tang
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