[gmx-users] water layer with g_select

Mark Abraham Mark.Abraham at anu.edu.au
Tue Aug 28 17:56:56 CEST 2012

On 29/08/2012 1:37 AM, Bala subramanian wrote:
> Friends,
> I read the documentation of g_select and previous questions, but I
> could nt find how to extract the index of water layer around the
> protein. While i understand that i can use 'within' keyword to get
> water layer around protein, my need is slightly different in a sense
> that i have specify a range of distances. For instance: Water at 2.5
> to 5.0 Ang from protein etc.
> I tried something like within 0.25 to 0.5, within 0.25-0.5 etc, but i
> was not successful.

g_select -select "help examples" has some useful starting material. You 
want atoms whose distance is greater than 0.25 and less than 0.5, so ask 
for that.


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