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covar.log

Magnus Lundborg, 10/04/2018 09:39 AM

 
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Covariance analysis log, written Thu Oct  4 09:04:53 2018
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Program: covar
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Working directory: /erco-storage/magnusl/skin_simulations/ferring/formulation_a/without_carbopol/preinsertion_fe/formulation
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Read 91 frames from ../../equil/equil.xtc (time 1000 to 10000 ps)
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Read reference structure for fit from topol_no_restr_0.tpr
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Analysis group is 'LIG' (49 atoms)
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Fit group is 'LIG' (49 atoms)
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Analysis is non-mass weighted
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Fit is non-mass weighted
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Diagonalized the 147x147 covariance matrix
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Trace of the covariance matrix before diagonalizing: 0.090963
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Trace of the covariance matrix after diagonalizing: 0.090963
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Wrote 90 eigenvalues to eigenval.xvg
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Wrote reference structure to eigenvec.trr
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Wrote average structure to average.pdb and eigenvec.trr
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Wrote eigenvectors 1 to 90 to eigenvec.trr