[gmx-users] g_select problem

[Mark Abraham]

Simplify your condition gradually and find out which bit is wrong!

Mark

On Wed, Aug 21, 2013 at 4:13 PM, Albert <mailmd2011 at gmail.com> wrote:
> 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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