Dear:
I am trying to run g_select with command:
g_select -f md.xtc -s md.pdb -os water.xvg -sf selection.dat
in the selection.dat I defined the following:
watero= name 0 and resname T3P;
close = water0 and within 0.6 of resid 50;
close;
my residue 50 is in the deep pocket of protein and there is only max. 12
water near 6A. However, I found that in almost all my trajectories,
there are at least 16 water from the g_select output. I am just
wondering, is there anything wrong of my defenition in selection.dat?
thank you very much
best
Albert
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