Hi Gustaf,
Have you had any feedback on this !
Best wishes
On 18/11/2009 21:56, "Gustaf Olsson (go22bi.student.hik.se)"
<go22bi.student.hik.se> wrote:
> In the output file that is produced by running a radial analysis using PTRAJ
> you find three columns with values. From what I have gathered the first column
> is the r-value (bin spaceing/ distnace), I don't know the correct term, sorry.
> The second column is the g(r) value, the odds of finding a solven atom at this
> distance from the analysed solute atom. Correct me if I'm wrong.
>
> Now to the question, the values in the third column. The way I had this
> explained to me is that these values are integral values of g(r) up to the
> given r-value and that this integral value is equal to the average number of
> solvent atoms at this distance around the solute atoms analysed in the system.
> Is this correct? If not, does anyone know how these values are calculated?
>
> I appologise for my English and are greatfull for any feedback on this
> subject.
>
> Best regards
> Gustaf
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Received on Sat Jan 16 2010 - 04:00:03 PST
