Hi,
I am using version 15.
Thanks,
Subha
On Tue, Jun 26, 2018 at 7:35 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> 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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> > AMBER.ambermd.org
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>
> _______________________________________________
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--
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 - 11:00:02 PDT
