[gmx-users] g_select problem
teemu.murtola at gmail.com
Wed Aug 21 16:59:18 CEST 2013
If that is really your selection, you are trying to select atoms that have
both name T3P and O, which is clearly impossible, so nothing gets selected.
On Aug 21, 2013 5:13 PM, "Albert" <mailmd2011 at gmail.com> wrote:
> 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;
> 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?
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