Thanks Jianyin!
Is the format of PairwiseDistances something standard that I could
read/convert with another tool, or is there a description of it somewhere?
Yannick
> 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
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Oct 29 2010 - 10:30:04 PDT
