Can you post the exact version of cpptraj you are using as well as all
output? Thanks.
-Dan
On Wed, Sep 21, 2016 at 11:08 PM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
> I am trying to do dihedral PCA and I am following the example in AMBER16
> manual
>
> trajin x.mdcrd
> multidihedral BB phi psi resrange 6-11 out PhiPsi_6-11.dat
> run
> # Calculate dihedral covariance matrix and obtain eigenvectors
> matrix dihcovar dihedrals BB[*] out dihcovar.dat name DIH
> diagmatrix DIH vecs 4 out modes.dihcovar.dat name DIHMODES
> run
> # Project along eigenvectors
> projection evecs DIHMODES out dih.project.dat beg 1 end 4 dihedrals BB[*]
> run
>
>
>
> I get error-It is not able to read BB[*] data set. I can see that the
> output file PhiPsi_6-11.dat is not empty.
>
> Any help is appreciated.
>
>
> --
> Regards,
> Dr. Neha S. Gandhi,
> Vice Chancellor's Research Fellow,
> Queensland University of Technology,
> 2 George Street, Brisbane, QLD 4000
> Australia
> LinkedIn
> Research Gate
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> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Thu Sep 22 2016 - 12:30:02 PDT
