Dear all,
I am trying to perform PCA using AMBER 10 with the following input file
trajin filename
matrix covar name covmat out covmat.dat .CA
analyze matrix covmat out eigenvec.dat vecs 2
go
then, I get error message:
PTRAJ: Analyzing accumulated data
ptraj: symbol lookup error: ptraj: undefined symbol: _gfortran_pow_r8_i4
I can get the covariance matrix but not the eigenvectors.
Could anyone tell me how to fix the problem? I would appreciate any help.
Best regards,
Elisabeth
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Received on Tue Nov 22 2011 - 06:30:03 PST
