[AMBER] Unknown clustering algorithm_ptraj_ambertools1.4

From: <moitrayee.mbu.iisc.ernet.in>
Date: Tue, 22 Jun 2010 19:26:23 +0530 (IST)

Dear Amber Users,

I am trying to use the clustering algorithms in ptraj to cluster MD
trajectories. I am using the following script: (as given in the manual)

#!/bin/sh

/soft/amber11/exe/ptraj 2zni.prm.top << EOF

trajin /mnt/disk/rad_gyr_dhpylrs/sys0/CRD/2zni.0030_0040.crd
trajin /mnt/disk/rad_gyr_dhpylrs/sys0/CRD/2zni.0040_0050.crd

cluster out testcluster representative pdb \
   average pdb average-linkage clusters 5 rms .CA

I get a warning as pasted below:

PTRAJ: cluster out testcluster representative pdb average pdb average-linkage
clusters 5 rms .CA
WARNING in ptraj(), cluster: Unknown clustering algorithm!
[No output trajectory specified (trajout)]

PTRAJ: Successfully read the input file.
       Coordinate processing will occur on 470 frames.
       Summary of I/O and actions follows:
and so on...

Please suggest me where I am going wrong.

Thanks a lot in advance.

Sincere Regards,
Moitrayee 



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Received on Tue Jun 22 2010 - 07:00:04 PDT
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