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 pSF, SSR/SST 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
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Received on Thu Jun 21 2018 - 18:00:02 PDT
