[gmx-users] Would you please help me with distribution function?

[Anton Feenstra]

tetyana orynchak wrote:

> Hello,
>  
>    Would you please help me how to go from radial distribution function
> to distribution function in x- direction? Since g_rdf calculates only
> radial distribution function g(r), is there any way to calculate distribution
> in one preferable dimension, i.e. g(x)? 
> This question arises because my simulation box is not a sphere but a
> rectangle in cross-section. 

Right - that is the case for most people. Perhaps you need g_density, 
which IIRC can calculate density profiles across the box. In any case, 
there is no problem in principle with calculating a radial (i.e. 
spherical) distribution within a rectangular box - as long as the sphere 
is smaller than the rectangle.

-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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