Hi Yannick,
It is hard coded. So if you want smaller bins, you need to modify the source
code and recompile the ptraj.
In cluster.c, search
"SymmetricMatrixDistribution(This->PairwiseDistances,20,File)", then replace
20 with a larger number you want, say 100. Recompile, and you will get 100
bins.
Best,
Jianyin Shao
On Fri, Oct 29, 2010 at 8:57 AM, Yannick SPILL <Yannick.Spill.pasteur.fr>wrote:
> Hi,
>
> is there a way to extract the distribution of distances from the
> PairwiseDistances file after performing a (average linkage) clustering
> using ptraj from amber 11 ? I'm not satisfied with the distribution it
> outputs during the process, as I'd like a smaller binning.
>
> thanks!
>
> Yannick
>
>
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Received on Fri Oct 29 2010 - 09:30:03 PDT
