Dear all,
I try to calculate a distance between the center of mass of the oxygen atom
of structural water molecule and the center of mass of a atom of residue,
the input script is showed bellow:
trajin 1npt.mdcrd
distance 1 :342.O :173.OD1 out distance.list
but the :342.O that represents the O atom of water molecule is unregonized..
The message is showed that:
Mask [:342.O] represents O atoms!!!!! NO ATOMS DETECTED!!!
Mask [:173.OD1] represents 1 atoms
How could it happen!
To carry out the hydrogen bond analysis of water molecule, it is OK to
represent O atom of water molecule in [:342.O]. thanks for your attention!
Any suggestion will be helpful.
haixiaojin
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Received on Thu Oct 20 2005 - 12:53:01 PDT
