Dear Amber users,
I am unable to project my trajectory on modes calculated by distcovar
matrix using cpptraj (Amber tools 14)
I calculate the modes by:
trajin ../stacked_align.cdf
trajin ../unstacked_align.cdf
matrix distcovar name covmat_full out covmat-dist_full.dat :1.6-27
&!.H*,:2.39-60&!.H*
analyze matrix covmat_full out evecs-dist-full.dat vecs 20
I then try to project by:
trajin ../stacked_align.cdf
trajin ../unstacked_align.cdf
projection p1 modes evecs-full.dat out pca-full beg 1 end 5 :1.6-27
&!.H*,:2.39-60&!.H*
hist p1:1 step 0.1 out pca1.agr norm
hist p1:2 step 0.1 out pca2.agr norm
This is how it proceeds :
INPUT: Reading Input from file proj.ptrj
[trajin ../stacked_align.cdf]
Reading '../stacked_align.cdf' as Amber NetCDF
[trajin ../unstacked_align.cdf]
Reading '../unstacked_align.cdf' as Amber NetCDF
[projection p1 modes evecs-full.dat out pca-full beg 1 end 5 :1.6-27
&!.H*,:2.39-60&!.H*]
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.
Vishal
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Received on Sun Mar 29 2015 - 03:00:02 PDT
