[AMBER] Projection on distance covariance modes

From: Vishal Kumar Jaiswal <vishal3990.gmail.com>
Date: Mon, 30 Mar 2015 15:11:55 +0200

Dear Amber users ,

I am unable to project my trajectory on modes calculated by diagonalizing
distcovar matrix using cpptraj (Amber tools 14) . cpptraj can read the
modes from the evecs file but then exits with errors.

This is how it proceeds :

INPUT: Reading Input from file proj.ptrj
  [trajin ../stacked_align.cdf]
    Reading '../stacked_align.cdf' as Amber NetCDF

  [projection p1 modes evecs-full.dat out pca-full beg 1 end 5 :1.6-27
    Reading modes from evecs-full.dat
    File contains 20 modes.
Warning: # modes to read (50) > modes in file. Only reading 20 modes.

*Error: evecs type is not COVAR, MWCOVAR, DIHCOVAR, or IDEA.Error: Could
not initialize action [projection]*
    1 errors encountered reading input.
TIME: Total execution time: 0.0035 seconds.

The projection goes fine for coordinate covariance matrix with the same
input methods , but fails for distance covariance method.

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Received on Mon Mar 30 2015 - 06:31:16 PDT
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