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LOGs for ID: 210305155330147191

output from eigenvector calculation:


STDOUT:
CUTOFF set to default value (CUTOFF=8) Build Tirion matrix: Pdbmat> Computes the Hessian matrix, using an Elastic Network Model. Pdbmat> Version 3.50, Fevrier 2004. Pdbmat> Options to be read in pdbmat.dat file. Pdbmat> Coordinate filename = 210305155330147191.atom Pdbmat> Distance cutoff = 8.00 Force constant = 10.00 Origin of mass values = CONS Pdbmat> Levelshift = 1.0E-09 PRINTing level = 2 Pdbmat> Coordinate file 210305155330147191.atom to be opened. Openam> File opened: 210305155330147191.atom Pdbmat> Coordinate file in PDB format. Rdatompdb> Reading pdb file. Rdatompdb> End of file reached. Rdatompdb> Number of I/O errors: 0 Rdatompdb> Number of residues found = 7 First residue number = 19 Last residue number = 25 Number of atoms found = 58 Mean number per residue = 8.3 Pdbmat> Coordinate statistics: = 55.275190 +/- 2.927964 From: 48.719000 To: 61.441000 = 11.459759 +/- 5.194390 From: 1.638000 To: 21.780000 = 26.022586 +/- 2.371177 From: 21.302000 To: 31.170000 Pdbmat> Masses are all set to one. Openam> File opened: pdbmat.xyzm Pdbmat> Coordinates and masses considered are saved. Openam> File opened: pdbmat.sdijb Pdbmat> Matrix statistics: Pdbmat> The matrix is 55.9606 % Filled. Pdbmat> 8520 non-zero elements. Pdbmat> 908 atom-atom interactions. Pdbmat> Number per atom= 31.31 +/- 8.45 Maximum number = 45 Minimum number = 14 Pdbmat> Matrix trace = 18160.0 Pdbmat> Larger element = 249.637 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 7 non-zero elements, NRBL set to 1 Diagonalize Tirion matrix using diagrtb Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation. Diagrtb> Version 2.52, November 2004. Diagrtb> Options to be read in diagrtb.dat file. Diagrtb> Options taken into account: MATRix filename = pdbmat.sdijb COORdinates filename = 210305155330147191.atom Eigenvector OUTPut file = matrix.eigenrtb Nb of VECTors required = 106 EigeNVALues chosen = LOWE Type of SUBStructuring = NONE Nb of residues per BLOck = 1 Origin of MASS values = CONS MATRix FORMat = BINA Temporary files cleaning = ALL Output PRINting level = 2 Diagrtb> Memory allocation for Blocpdb. Blocpdb> Entering in. Openam> file on opening on unit 10: diagrtb_work.xyzm Blocpdb> Coordinate file 210305155330147191.atom to be opened. Openam> file on opening on unit 11: 210305155330147191.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 58 atoms picked in pdb file. Blocpdb> All masses set to unity. Blocpdb> Coordinate file is rewritten. Blocpdb> Substructuring: Blocpdb> 1 residue(s) per block. Blocpdb> 7 residues. Blocpdb> 6 atoms in block 1 Block first atom: 1 Blocpdb> 11 atoms in block 2 Block first atom: 7 Blocpdb> 8 atoms in block 3 Block first atom: 18 Blocpdb> 8 atoms in block 4 Block first atom: 26 Blocpdb> 6 atoms in block 5 Block first atom: 34 Blocpdb> 11 atoms in block 6 Block first atom: 40 Blocpdb> 8 atoms in block 7 Block first atom: 50 Blocpdb> 7 blocks. Blocpdb> At most, 11 atoms in each of them. Blocpdb> At least, 6 atoms in each of them. Blocpdb> Normal end of Blocpdb. Diagrtb> Memory allocation for Prepmat. Diagrtb> Memory allocation for RTB. Diagrtb> Memory allocation for Diagstd. %Diagrtb-Wn> 42 eigenvectors, only, can be determined. Diagrtb> Memory allocation for RTB_to_modes. Prepmat> Entering in. Prepmat> Rewriting of the matrix begins. Prepmat> 8527 matrix lines read. Prepmat> Matrix order = 174 Prepmat> Matrix trace = 18160.0000 Prepmat> Last element read: 174 174 73.6108 Prepmat> 29 lines saved. Prepmat> 4 empty lines. Prepmat> Number of lines on output is as expected. Prepmat> Normal end of Prepmat. RTB> Entering in. RTB> Number of atoms found in temporary coordinate file: 58 RTB> Total mass = 58.0000 RTB> Number of atoms found in matrix: 58 RTB> Number of blocks = 7 RTB> Projection begins. RTB> Projected matrix is being saved. RTB> Projected matrix trace = 3348.2109 RTB> 759 non-zero elements. RTB> Normal end of RTB. Diagstd> Entering in. Openam> file on opening on unit 10: diagrtb_work.sdijb Diagstd> Projected matrix to be read from file: diagrtb_work.sdijb Diagstd> CERFACS matrix format. Diagstd> Projected matrix order = 42 Diagstd> Nb of non-zero elements: 759 Diagstd> Projected matrix trace = 3348.2109 Openam> file on opening on unit 11: diagrtb_work.eigenfacs Diagstd> Diagonalization. Diagstd> 42 eigenvectors are computed. Diagstd> 42 of them to be saved. Diagstd> Sum of eigenvalues = 3348.2109 Diagstd> Best zero-eigenvalue found : 0.000000 Diagstd> 6 zero-eigenvalues, that is, below or equal to: 0.0000000 Diagstd> Selected eigenvalues: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.5855439 3.5830769 7.1768700 14.1166738 16.4235854 21.3407526 25.6404193 30.4277486 36.0391691 39.4459466 43.5250406 50.4895903 58.2417784 64.5112089 68.9442275 75.1420749 81.8903932 82.4380108 89.4839235 92.3986847 96.3397929 102.3948057 115.9686950 117.6057458 119.5511505 123.7295576 129.7404803 132.2333499 138.8277204 141.0902035 153.1589795 159.1789563 180.7464377 193.3791209 261.5180249 278.9031653 Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units): 0.0034339 0.0034339 0.0034339 0.0034340 0.0034340 0.0034340 174.6108550 205.5527761 290.9127921 408.0012277 440.0776040 501.6492252 549.8672350 599.0046445 651.9025278 682.0189965 716.4153340 771.6070791 828.7291099 872.1935494 901.6629717 941.3191021 982.6791883 985.9594007 1027.2302242 1043.8261550 1065.8550189 1098.8394515 1169.4069356 1177.6318701 1187.3319660 1207.9028621 1236.8955613 1248.7220491 1279.4796314 1289.8633718 1343.8986333 1370.0553303 1459.9236824 1510.0804011 1756.0872676 1813.5185483 Diagstd> Normal end. Rtb_to_modes> Entering in. Rtb_to_modes> Number of atoms in temporary block-file = 58 Rtb_to_modes> Number of blocs = 7 Openam> file on opening on unit 10: diagrtb_work.eigenfacs Openam> file on opening on unit 11: matrix.eigenrtb Rdmodfacs> Entering in. Rdmodfacs> Old Blzpack file format detected. Rdmodfacs> Eigenvector number: 1 Rdmodfacs> Corresponding eigenvalue: 9.9995E-10 Rdmodfacs> Eigenvector number: 2 Rdmodfacs> Corresponding eigenvalue: 9.9997E-10 Rdmodfacs> Eigenvector number: 3 Rdmodfacs> Corresponding eigenvalue: 9.9998E-10 Rdmodfacs> Eigenvector number: 4 Rdmodfacs> Corresponding eigenvalue: 1.0000E-09 Rdmodfacs> Eigenvector number: 5 Rdmodfacs> Corresponding eigenvalue: 1.0000E-09 Rdmodfacs> Eigenvector number: 6 Rdmodfacs> Corresponding eigenvalue: 1.0000E-09 Rdmodfacs> Eigenvector number: 7 Rdmodfacs> Corresponding eigenvalue: 2.586 Rdmodfacs> Eigenvector number: 8 Rdmodfacs> Corresponding eigenvalue: 3.583 Rdmodfacs> Eigenvector number: 9 Rdmodfacs> Corresponding eigenvalue: 7.177 Rdmodfacs> Eigenvector number: 10 Rdmodfacs> Corresponding eigenvalue: 14.12 Rdmodfacs> Eigenvector number: 11 Rdmodfacs> Corresponding eigenvalue: 16.42 Rdmodfacs> Eigenvector number: 12 Rdmodfacs> Corresponding eigenvalue: 21.34 Rdmodfacs> Eigenvector number: 13 Rdmodfacs> Corresponding eigenvalue: 25.64 Rdmodfacs> Eigenvector number: 14 Rdmodfacs> Corresponding eigenvalue: 30.43 Rdmodfacs> Eigenvector number: 15 Rdmodfacs> Corresponding eigenvalue: 36.04 Rdmodfacs> Eigenvector number: 16 Rdmodfacs> Corresponding eigenvalue: 39.45 Rdmodfacs> Eigenvector number: 17 Rdmodfacs> Corresponding eigenvalue: 43.53 Rdmodfacs> Eigenvector number: 18 Rdmodfacs> Corresponding eigenvalue: 50.49 Rdmodfacs> Eigenvector number: 19 Rdmodfacs> Corresponding eigenvalue: 58.24 Rdmodfacs> Eigenvector number: 20 Rdmodfacs> Corresponding eigenvalue: 64.51 Rdmodfacs> Eigenvector number: 21 Rdmodfacs> Corresponding eigenvalue: 68.94 Rdmodfacs> Eigenvector number: 22 Rdmodfacs> Corresponding eigenvalue: 75.14 Rdmodfacs> Eigenvector number: 23 Rdmodfacs> Corresponding eigenvalue: 81.89 Rdmodfacs> Eigenvector number: 24 Rdmodfacs> Corresponding eigenvalue: 82.44 Rdmodfacs> Eigenvector number: 25 Rdmodfacs> Corresponding eigenvalue: 89.48 Rdmodfacs> Eigenvector number: 26 Rdmodfacs> Corresponding eigenvalue: 92.40 Rdmodfacs> Eigenvector number: 27 Rdmodfacs> Corresponding eigenvalue: 96.34 Rdmodfacs> Eigenvector number: 28 Rdmodfacs> Corresponding eigenvalue: 102.4 Rdmodfacs> Eigenvector number: 29 Rdmodfacs> Corresponding eigenvalue: 116.0 Rdmodfacs> Eigenvector number: 30 Rdmodfacs> Corresponding eigenvalue: 117.6 Rdmodfacs> Eigenvector number: 31 Rdmodfacs> Corresponding eigenvalue: 119.6 Rdmodfacs> Eigenvector number: 32 Rdmodfacs> Corresponding eigenvalue: 123.7 Rdmodfacs> Eigenvector number: 33 Rdmodfacs> Corresponding eigenvalue: 129.7 Rdmodfacs> Eigenvector number: 34 Rdmodfacs> Corresponding eigenvalue: 132.2 Rdmodfacs> Eigenvector number: 35 Rdmodfacs> Corresponding eigenvalue: 138.8 Rdmodfacs> Eigenvector number: 36 Rdmodfacs> Corresponding eigenvalue: 141.1 Rdmodfacs> Eigenvector number: 37 Rdmodfacs> Corresponding eigenvalue: 153.2 Rdmodfacs> Eigenvector number: 38 Rdmodfacs> Corresponding eigenvalue: 159.2 Rdmodfacs> Eigenvector number: 39 Rdmodfacs> Corresponding eigenvalue: 180.7 Rdmodfacs> Eigenvector number: 40 Rdmodfacs> Corresponding eigenvalue: 193.4 Rdmodfacs> Eigenvector number: 41 Rdmodfacs> Corresponding eigenvalue: 261.5 Rdmodfacs> Eigenvector number: 42 Rdmodfacs> Corresponding eigenvalue: 278.9 Rtb_to_modes> 42 vectors, with 42 coordinates in vector file. Norm of eigenvectors in projected coordinates (one expected): 1.00003 1.00006 0.99995 0.99995 0.99997 1.00001 0.99998 0.99997 1.00001 1.00003 1.00003 1.00001 1.00001 0.99999 1.00002 1.00002 1.00009 0.99994 0.99998 1.00003 0.99998 1.00001 1.00001 0.99996 0.99994 1.00004 1.00000 1.00003 0.99999 1.00001 0.99998 1.00004 1.00002 0.99996 0.99995 1.00002 0.99999 1.00001 1.00001 0.99995 0.99997 0.99996 Rtb_to_modes> RTB block-file is being read. Rtb_to_modes> 1044 lines found in RTB file. Norm of eigenvectors in cartesian coordinates (one expected): 1.00003 1.00006 0.99995 0.99995 0.99997 1.00001 0.99998 0.99997 1.00001 1.00003 1.00003 1.00001 1.00001 0.99999 1.00002 1.00002 1.00009 0.99994 0.99998 1.00003 0.99998 1.00001 1.00001 0.99996 0.99994 1.00004 1.00000 1.00003 0.99999 1.00001 0.99998 1.00004 1.00002 0.99996 0.99995 1.00002 0.99999 1.00001 1.00001 0.99995 0.99997 0.99996 Orthogonality of first eigenvectors (zero expected): Vector 2:-0.000 Vector 3: 0.000 0.000 Vector 4: 0.000-0.000-0.000 Vector 5: 0.000-0.000 0.000-0.000 Vector 6: 0.000-0.000 0.000-0.000 0.000 Vector 7:-0.000 0.000 0.000-0.000-0.000 0.000 Vector 8:-0.000-0.000 0.000 0.000 0.000-0.000 0.000 Vector 9: 0.000 0.000 0.000-0.000 0.000 0.000 0.000 0.000 Vector 10:-0.000-0.000-0.000-0.000-0.000 0.000-0.000-0.000 0.000 Rtb_to_modes> 42 eigenvectors saved. Rtb_to_modes> Normal end. Diagrtb> Normal end. B-factor analysis Bfactors> Version 1.22, Bordeaux. Getnam> Eigenvector filename ? Getnam> 210305155330147191.eigenfacs Openam> file on opening on unit 10: 210305155330147191.eigenfacs Getnam> Corresponding pdb filename ? Getnam> 210305155330147191.atom Openam> file on opening on unit 11: 210305155330147191.atom Getnum> Number of skipped eigenvectors ? Getnum> 0 Getnum> Number of usefull eigenvectors ? Getnum> 10000 %Getnum-Err: number larger than 106 This is not allowed. Sorry. Rdatompdb> Reading pdb file. Rdatompdb> End of file reached. Rdatompdb> Number of I/O errors: 0 Rdatompdb> Number of residues found = 7 First residue number = 19 Last residue number = 25 Number of atoms found = 58 Mean number per residue = 8.3 Rdmodfacs> Old Blzpack file format detected. Rdmodfacs> Numero du vecteur CERFACS en lecture: 1 Rdmodfacs> Valeur propre du vecteur en lecture: 9.9995E-10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 2 Rdmodfacs> Valeur propre du vecteur en lecture: 9.9997E-10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 3 Rdmodfacs> Valeur propre du vecteur en lecture: 9.9998E-10 Rdmodfacs> Numero du vecteur CERFACS en lecture: 4 Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09 Rdmodfacs> Numero du vecteur CERFACS en lecture: 5 Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09 Rdmodfacs> Numero du vecteur CERFACS en lecture: 6 Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09 Rdmodfacs> Numero du vecteur CERFACS en lecture: 7 Rdmodfacs> Valeur propre du vecteur en lecture: 2.586 Rdmodfacs> Numero du vecteur CERFACS en lecture: 8 Rdmodfacs> Valeur propre du vecteur en lecture: 3.583 Rdmodfacs> Numero du vecteur CERFACS en lecture: 9 Rdmodfacs> Valeur propre du vecteur en lecture: 7.177 Rdmodfacs> Numero du vecteur CERFACS en lecture: 10 Rdmodfacs> Valeur propre du vecteur en lecture: 14.12 Rdmodfacs> Numero du vecteur CERFACS en lecture: 11 Rdmodfacs> Valeur propre du vecteur en lecture: 16.42 Rdmodfacs> Numero du vecteur CERFACS en lecture: 12 Rdmodfacs> Valeur propre du vecteur en lecture: 21.34 Rdmodfacs> Numero du vecteur CERFACS en lecture: 13 Rdmodfacs> Valeur propre du vecteur en lecture: 25.64 Rdmodfacs> Numero du vecteur CERFACS en lecture: 14 Rdmodfacs> Valeur propre du vecteur en lecture: 30.43 Rdmodfacs> Numero du vecteur CERFACS en lecture: 15 Rdmodfacs> Valeur propre du vecteur en lecture: 36.04 Rdmodfacs> Numero du vecteur CERFACS en lecture: 16 Rdmodfacs> Valeur propre du vecteur en lecture: 39.45 Rdmodfacs> Numero du vecteur CERFACS en lecture: 17 Rdmodfacs> Valeur propre du vecteur en lecture: 43.53 Rdmodfacs> Numero du vecteur CERFACS en lecture: 18 Rdmodfacs> Valeur propre du vecteur en lecture: 50.49 Rdmodfacs> Numero du vecteur CERFACS en lecture: 19 Rdmodfacs> Valeur propre du vecteur en lecture: 58.24 Rdmodfacs> Numero du vecteur CERFACS en lecture: 20 Rdmodfacs> Valeur propre du vecteur en lecture: 64.51 Rdmodfacs> Numero du vecteur CERFACS en lecture: 21 Rdmodfacs> Valeur propre du vecteur en lecture: 68.94 Rdmodfacs> Numero du vecteur CERFACS en lecture: 22 Rdmodfacs> Valeur propre du vecteur en lecture: 75.14 Rdmodfacs> Numero du vecteur CERFACS en lecture: 23 Rdmodfacs> Valeur propre du vecteur en lecture: 81.89 Rdmodfacs> Numero du vecteur CERFACS en lecture: 24 Rdmodfacs> Valeur propre du vecteur en lecture: 82.44 Rdmodfacs> Numero du vecteur CERFACS en lecture: 25 Rdmodfacs> Valeur propre du vecteur en lecture: 89.48 Rdmodfacs> Numero du vecteur CERFACS en lecture: 26 Rdmodfacs> Valeur propre du vecteur en lecture: 92.40 Rdmodfacs> Numero du vecteur CERFACS en lecture: 27 Rdmodfacs> Valeur propre du vecteur en lecture: 96.34 Rdmodfacs> Numero du vecteur CERFACS en lecture: 28 Rdmodfacs> Valeur propre du vecteur en lecture: 102.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 29 Rdmodfacs> Valeur propre du vecteur en lecture: 116.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 30 Rdmodfacs> Valeur propre du vecteur en lecture: 117.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 31 Rdmodfacs> Valeur propre du vecteur en lecture: 119.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 32 Rdmodfacs> Valeur propre du vecteur en lecture: 123.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 33 Rdmodfacs> Valeur propre du vecteur en lecture: 129.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 34 Rdmodfacs> Valeur propre du vecteur en lecture: 132.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 35 Rdmodfacs> Valeur propre du vecteur en lecture: 138.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 36 Rdmodfacs> Valeur propre du vecteur en lecture: 141.1 Rdmodfacs> Numero du vecteur CERFACS en lecture: 37 Rdmodfacs> Valeur propre du vecteur en lecture: 153.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 38 Rdmodfacs> Valeur propre du vecteur en lecture: 159.2 Rdmodfacs> Numero du vecteur CERFACS en lecture: 39 Rdmodfacs> Valeur propre du vecteur en lecture: 180.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 40 Rdmodfacs> Valeur propre du vecteur en lecture: 193.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 41 Rdmodfacs> Valeur propre du vecteur en lecture: 261.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 42 Rdmodfacs> Valeur propre du vecteur en lecture: 278.9 Bfactors> 42 vectors, 174 coordinates in file. %Bfactors-Wn> All vectors required were not found in vector file. Openam> file on opening on unit 12: bfactors.pred Bfactors> Best zero-eigenvalue found : 0.000000 Bfactors> 6 eigenvalues less than : 0.000000 Bfactors> Lowest non-zero eigenvalue : 2.586000 Bfactors> 36 eigenvectors will be considered. Bfactors> Rotation-Tranlation modes are skipped. Bfactors> Mass-weighted B-factors are computed. (CHARMM units assumed for eigenvalues) %Bfactors-Wn> Experimental B-factors are nearly constant ! Bfactors> = 0.222 +/- 0.18 Bfactors> = 0.000 +/- 0.00 Bfactors> Shiftng-fct= -0.222 Bfactors> Scaling-fct= 0.000 Bfactors> Predicted, Scaled and Experimental B-factors are saved. Bfactors> Normal end. check_modes Chkmod> Version 1.00, Bordeaux. Getnam> Eigenvector filename ? Getnam> 210305155330147191.eigenfacs Openam> file on opening on unit 10: 210305155330147191.eigenfacs Rdmodfacs> Old Blzpack file format detected. Rdmodfacs> Numero du vecteur CERFACS en lecture: 1 Rdmodfacs> Frequence du vecteur en lecture: 3.4337E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 2 Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 3 Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 4 Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 5 Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 6 Rdmodfacs> Frequence du vecteur en lecture: 3.4338E-03 Rdmodfacs> Numero du vecteur CERFACS en lecture: 7 Rdmodfacs> Frequence du vecteur en lecture: 174.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 8 Rdmodfacs> Frequence du vecteur en lecture: 205.5 Rdmodfacs> Numero du vecteur CERFACS en lecture: 9 Rdmodfacs> Frequence du vecteur en lecture: 290.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 10 Rdmodfacs> Frequence du vecteur en lecture: 408.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 11 Rdmodfacs> Frequence du vecteur en lecture: 440.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 12 Rdmodfacs> Frequence du vecteur en lecture: 501.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 13 Rdmodfacs> Frequence du vecteur en lecture: 549.8 Rdmodfacs> Numero du vecteur CERFACS en lecture: 14 Rdmodfacs> Frequence du vecteur en lecture: 599.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 15 Rdmodfacs> Frequence du vecteur en lecture: 651.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 16 Rdmodfacs> Frequence du vecteur en lecture: 682.0 Rdmodfacs> Numero du vecteur CERFACS en lecture: 17 Rdmodfacs> Frequence du vecteur en lecture: 716.4 Rdmodfacs> Numero du vecteur CERFACS en lecture: 18 Rdmodfacs> Frequence du vecteur en lecture: 771.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 19 Rdmodfacs> Frequence du vecteur en lecture: 828.7 Rdmodfacs> Numero du vecteur CERFACS en lecture: 20 Rdmodfacs> Frequence du vecteur en lecture: 872.1 Rdmodfacs> Numero du vecteur CERFACS en lecture: 21 Rdmodfacs> Frequence du vecteur en lecture: 901.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 22 Rdmodfacs> Frequence du vecteur en lecture: 941.3 Rdmodfacs> Numero du vecteur CERFACS en lecture: 23 Rdmodfacs> Frequence du vecteur en lecture: 982.6 Rdmodfacs> Numero du vecteur CERFACS en lecture: 24 Rdmodfacs> Frequence du vecteur en lecture: 985.9 Rdmodfacs> Numero du vecteur CERFACS en lecture: 25 Rdmodfacs> Frequence du vecteur en lecture: 1027. Rdmodfacs> Numero du vecteur CERFACS en lecture: 26 Rdmodfacs> Frequence du vecteur en lecture: 1044. Rdmodfacs> Numero du vecteur CERFACS en lecture: 27 Rdmodfacs> Frequence du vecteur en lecture: 1066. Rdmodfacs> Numero du vecteur CERFACS en lecture: 28 Rdmodfacs> Frequence du vecteur en lecture: 1099. Rdmodfacs> Numero du vecteur CERFACS en lecture: 29 Rdmodfacs> Frequence du vecteur en lecture: 1170. Rdmodfacs> Numero du vecteur CERFACS en lecture: 30 Rdmodfacs> Frequence du vecteur en lecture: 1178. Rdmodfacs> Numero du vecteur CERFACS en lecture: 31 Rdmodfacs> Frequence du vecteur en lecture: 1188. Rdmodfacs> Numero du vecteur CERFACS en lecture: 32 Rdmodfacs> Frequence du vecteur en lecture: 1208. Rdmodfacs> Numero du vecteur CERFACS en lecture: 33 Rdmodfacs> Frequence du vecteur en lecture: 1237. Rdmodfacs> Numero du vecteur CERFACS en lecture: 34 Rdmodfacs> Frequence du vecteur en lecture: 1249. Rdmodfacs> Numero du vecteur CERFACS en lecture: 35 Rdmodfacs> Frequence du vecteur en lecture: 1279. Rdmodfacs> Numero du vecteur CERFACS en lecture: 36 Rdmodfacs> Frequence du vecteur en lecture: 1290. Rdmodfacs> Numero du vecteur CERFACS en lecture: 37 Rdmodfacs> Frequence du vecteur en lecture: 1344. Rdmodfacs> Numero du vecteur CERFACS en lecture: 38 Rdmodfacs> Frequence du vecteur en lecture: 1370. Rdmodfacs> Numero du vecteur CERFACS en lecture: 39 Rdmodfacs> Frequence du vecteur en lecture: 1460. Rdmodfacs> Numero du vecteur CERFACS en lecture: 40 Rdmodfacs> Frequence du vecteur en lecture: 1510. Rdmodfacs> Numero du vecteur CERFACS en lecture: 41 Rdmodfacs> Frequence du vecteur en lecture: 1756. Rdmodfacs> Numero du vecteur CERFACS en lecture: 42 Rdmodfacs> Frequence du vecteur en lecture: 1813. Chkmod> 42 vectors, 174 coordinates in file. Chkmod> That is: 58 cartesian points. Openam> file on opening on unit 11: Chkmod.res Chkmod> Collectivity=f(frequency) to be written in this file. %Chkmod-Wn> Norm of vector 2 is: 1.0002 (instead of 1.0000). %Chkmod-Wn> Norm of vector 3 is: 0.9999 (instead of 1.0000). %Chkmod-Wn> Norm of vector 17 is: 1.0002 (instead of 1.0000). %Chkmod-Wn> Norm of vector 18 is: 0.9999 (instead of 1.0000). %Chkmod-Wn> Norm of vector 25 is: 0.9999 (instead of 1.0000). %Chkmod-Wn> Norm of vector 26 is: 1.0002 (instead of 1.0000). %Chkmod-Wn> Norm of vector 32 is: 1.0001 (instead of 1.0000). %Chkmod-Wn> Norm of vector 42 is: 0.9998 (instead of 1.0000). Chkmod> Normal end. 0.0034 0.7243 0.0034 0.7587 0.0034 0.7649 0.0034 0.8920 0.0034 0.8234 0.0034 0.6904 174.6188 0.3654 205.5417 0.7663 290.9029 0.7238 408.0318 0.5476 440.0107 0.2372 501.6188 0.4857 549.8391 0.5449 599.0011 0.4104 651.8821 0.5500 682.0248 0.3163 716.4254 0.4997 771.5771 0.4732 828.6809 0.2586 872.1479 0.5942 901.5966 0.4410 941.2657 0.2055 982.6346 0.5948 985.9290 0.3953 1027.1636 0.5389 1043.7888 0.5176 1065.8104 0.3687 1098.8202 0.6166 1169.5146 0.5547 1177.5526 0.4034 1187.5235 0.4680 1207.7067 0.3123 1236.6495 0.6508 1248.5110 0.4630 1279.2970 0.3346 1289.8528 0.6892 1344.0209 0.7470 1370.0871 0.4871 1459.6735 0.3880 1510.0971 0.6175 1755.9514 0.4671 1813.4304 0.2902 getting mode 7 running: ../../bin/get_modes.sh 210305155330147191 7 -100 100 20 on 0 normal mode computation generate a series of perturbations for mode 7 calculating perturbed structure for DQ=-100 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=0 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=100 210305155330147191.eigenfacs 210305155330147191.atom making animated gifs 11 models are in 210305155330147191.7.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.7.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.7.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 8 running: ../../bin/get_modes.sh 210305155330147191 8 -100 100 20 on 0 normal mode computation generate a series of perturbations for mode 8 calculating perturbed structure for DQ=-100 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=0 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=100 210305155330147191.eigenfacs 210305155330147191.atom making animated gifs 11 models are in 210305155330147191.8.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.8.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.8.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 9 running: ../../bin/get_modes.sh 210305155330147191 9 -100 100 20 on 0 normal mode computation generate a series of perturbations for mode 9 calculating perturbed structure for DQ=-100 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=0 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=100 210305155330147191.eigenfacs 210305155330147191.atom making animated gifs 11 models are in 210305155330147191.9.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.9.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.9.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 10 running: ../../bin/get_modes.sh 210305155330147191 10 -100 100 20 on 0 normal mode computation generate a series of perturbations for mode 10 calculating perturbed structure for DQ=-100 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=0 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=100 210305155330147191.eigenfacs 210305155330147191.atom making animated gifs 11 models are in 210305155330147191.10.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.10.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.10.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 getting mode 11 running: ../../bin/get_modes.sh 210305155330147191 11 -100 100 20 on 0 normal mode computation generate a series of perturbations for mode 11 calculating perturbed structure for DQ=-100 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=-20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=0 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=20 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=40 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=60 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=80 210305155330147191.eigenfacs 210305155330147191.atom calculating perturbed structure for DQ=100 210305155330147191.eigenfacs 210305155330147191.atom making animated gifs 11 models are in 210305155330147191.11.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.11.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 11 models are in 210305155330147191.11.pdb, 1 models will be skipped MODEL 1 will be plotted MODEL 3 will be plotted MODEL 5 will be plotted MODEL 7 will be plotted MODEL 9 will be plotted MODEL 11 will be plotted making thumbnail 100x100 making small animated gif 100x100 making animated gif 300x300 210305155330147191.10.pdb 210305155330147191.11.pdb 210305155330147191.7.pdb 210305155330147191.8.pdb 210305155330147191.9.pdb STDERR: real 0m0.037s user 0m0.028s sys 0m0.008s pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file pstopnm: Writing ppmraw file




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elNémo is maintained by Yves-Henri Sanejouand.
It was developed by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: October 18th, 2018.