Hi,
Dan Roe already answered this email - please make sure responses from the
list are making it to you!
http://archive.ambermd.org/201503/0600.html
In short, as the error message suggests, projection along modes is only
currently supported for COVAR, MWCOVAR, DIHCOVAR, or IDEA, and is NOT
currently supported for DISTCOVAR matrices.
-Christina
On Mon, Mar 30, 2015 at 7:11 AM, Vishal Kumar Jaiswal <vishal3990.gmail.com>
wrote:
> 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
> &!.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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>
--
---------------------------------------------------------------------------------------
Christina Bergonzo, PhD
Postdoctoral Researcher
Department of Medicinal Chemistry, University of Utah
30 South 2000 East, Rm. 201
Salt Lake City, UT 84112-5820
Office: L.S. Skaggs Pharmacy Research Institute, Rm.4290
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652 / Fax: (801) 585-6208
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Received on Mon Mar 30 2015 - 07:00:11 PDT
