Hi,
What version of cpptraj are you using?
-Dan
On Fri, Jun 22, 2018 at 2:04 PM, Subha Kalyaanamoorthy
<kalyaana.ualberta.ca> wrote:
> Hi there,
>
> I am trying to cluster a trajectory and write out the info file with pSF,
> DBI, SSR/SST information.
>
> I use the below commands,
> ------
> cpptraj -p protein.psf
> trajin protein.dcd 1 9999999 10 \
> cluster out clusters_10 \
> info clusters_10.dat summary summary.dat \
> repout clusters_10 repfmt pdb \
> clusters 10 averagelinkage rms :160-298,545-650,940-1085,1297-1400&.CA,C,O,N
> \
> go
> ------
>
> Everything goes well and I get the info file, however, the info file only
> writes out DBI (as given below) and not others.
>
> Could somebody suggest me a way to write out these info?
> ______________
>
> #Clustering: 10 clusters 100 frames
> #Cluster 0 has average-distance-to-centroid 0.678705
> #Cluster 1 has average-distance-to-centroid 0.652239
> #Cluster 2 has average-distance-to-centroid 0.619308
> #Cluster 3 has average-distance-to-centroid 0.612557
> #Cluster 4 has average-distance-to-centroid 0.596810
> #Cluster 5 has average-distance-to-centroid 0.588767
> #Cluster 6 has average-distance-to-centroid 0.562917
> #Cluster 7 has average-distance-to-centroid 0.598791
> #Cluster 8 has average-distance-to-centroid 0.552588
> #Cluster 9 has average-distance-to-centroid 0.000001
> #DBI: 1.721831
> #Algorithm: HierAgglo linkage average-linkage nclusters 10 epsilon
> 1.79769e+308
> .....................................XXXXXXXXXXXXXXXXXXXXXXXXXXX...
> .................................
> XXXXXXXXXXXXXXXXXXX.........................................
> ........................................
> ..........................XXXXXXXX.XX...................
> ............................................
> ............................................................
> ....XXXXXXXXX...........................
> ............................................................
> ....................XXXXXXXX............
> ............................................................
> ............................XXXXXXXX....
> ...................XXXXXXX..................................
> ........................................
> ............................................................
> .............XXXXXXX....................
> ............................................................
> ....................................XXXX
> ..................................X.........................
> ........................................
> #Representative frames: 57 8 29 70 87 91 22 77 97 35
> _______________
>
> Thanks,
> Subha
>
> --
> Dr. Subha Kalyaanamoorthy
> Post Doctoral Fellow
> Faculty of Pharmacy and Pharmaceutical Sciences
> University of Alberta
> Edmonton, Canada.
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Received on Tue Jun 26 2018 - 07:00:03 PDT
