Dear users,
I am trying to calculate principal axes of different regions within a
protein. This is the script:
==============================
trajin protein.crd
center :1-974 mass origin
image origin center familiar
rmsd CA_rmsd_first :1-974.CA first out CA_rmsd_first.dat
vector u1_h1 principal x out pa1_h1.dat :1-35.CA
vector u2_h1 principal y out pa2_h1.dat :1-35.CA
vector u3_h1 principal z out pa3_h1.dat :1-35.CA
==============================
But the program stops giving this error message:
==============================
[vector u1_h1 principal x out pa1_h1.dat :1-35.CA]
VECTOR: Type Principal X, mask [:1-35.CA], output to pa1_h1.dat
[vector u2_h1 principal y out pa2_h1.dat :1-35.CA ]
VECTOR: Type Principal Y, mask [:1-35.CA], output to pa2_h1.dat
[vector u3_h1 principal z out pa3_h1.dat :1-35.CA]
VECTOR: Type Principal Z, mask [:1-35.CA], output to pa3_h1.dat
[vector u1_h1 principal x out pa1_h2.dat :38-69.CA]
Warning: DataSet u1_h1:-1 already present.
Error: Could not initialize action [vector]
===============================
Any suggestions as to what's going wrong here?
Thanks
Asmita
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Received on Wed Jun 04 2014 - 03:30:03 PDT
