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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 21 2016 - 20:30:02 PDT
