Hello:
I am trying to calculate the number of water molecules within 3 A of a
resid 51, and here is my command:
g_select -f md.xtc -s input.pdb -os water.xvg -sf selection.dat
here is my selection.dat:
waterO = name "T3P" and name O;
close = waterO and within 0.3 of resnr 51;
close
the command run without errors, but I noticed that the number of water
molecules in the output file are all 0. When I visualize each frame, I
observe a lot of water molecules within the defined region.
Does anybody have any idea what's the problem?
thx
Albert
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