*** ***
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 = 2403121627262968990.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 2403121627262968990.atom to be opened.
Openam> File opened: 2403121627262968990.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 = 107
First residue number = 1
Last residue number = 107
Number of atoms found = 3441
Mean number per residue = 32.2
Pdbmat> Coordinate statistics:
= 5.766003 +/- 9.664478 From: -16.663000 To: 32.789000
= 0.189790 +/- 20.663459 From: -44.155000 To: 44.175000
= 5.890619 +/- 20.111512 From: -39.945000 To: 53.915000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'C ' is not a well known amino-acid.
%Pdbmat-W> residue:'C ' is not a well known amino-acid.
%Pdbmat-W> residue:'G ' is not a well known amino-acid.
%Pdbmat-W> residue:'U ' is not a well known amino-acid.
%Pdbmat-W> residue:'U ' is not a well known amino-acid.
%Pdbmat-W> residue:'C ' is not a well known amino-acid.
%Pdbmat-W> residue:'G ' is not a well known amino-acid.
%Pdbmat-W> residue:'A ' is not a well known amino-acid.
%Pdbmat-W> residue:'G ' is not a well known amino-acid.
%Pdbmat-W> ........
%Pdbmat-W> 107 residue(s) not known.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 3.1102 % Filled.
Pdbmat> 1657328 non-zero elements.
Pdbmat> 181883 atom-atom interactions.
Pdbmat> Number per atom= 105.72 +/- 30.17
Maximum number = 184
Minimum number = 24
Pdbmat> Matrix trace = 3.637660E+06
Pdbmat> Larger element = 731.431
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
107 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 = 2403121627262968990.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 2403121627262968990.atom to be opened.
Openam> file on opening on unit 11:
2403121627262968990.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 3441 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> 107 residues.
Blocpdb> 29 atoms in block 1
Block first atom: 1
Blocpdb> 31 atoms in block 2
Block first atom: 30
Blocpdb> 34 atoms in block 3
Block first atom: 61
Blocpdb> 30 atoms in block 4
Block first atom: 95
Blocpdb> 30 atoms in block 5
Block first atom: 125
Blocpdb> 31 atoms in block 6
Block first atom: 155
Blocpdb> 34 atoms in block 7
Block first atom: 186
Blocpdb> 33 atoms in block 8
Block first atom: 220
Blocpdb> 34 atoms in block 9
Block first atom: 253
Blocpdb> 34 atoms in block 10
Block first atom: 287
Blocpdb> 34 atoms in block 11
Block first atom: 321
Blocpdb> 34 atoms in block 12
Block first atom: 355
Blocpdb> 31 atoms in block 13
Block first atom: 389
Blocpdb> 34 atoms in block 14
Block first atom: 420
Blocpdb> 31 atoms in block 15
Block first atom: 454
Blocpdb> 30 atoms in block 16
Block first atom: 485
Blocpdb> 34 atoms in block 17
Block first atom: 515
Blocpdb> 31 atoms in block 18
Block first atom: 549
Blocpdb> 33 atoms in block 19
Block first atom: 580
Blocpdb> 34 atoms in block 20
Block first atom: 613
Blocpdb> 31 atoms in block 21
Block first atom: 647
Blocpdb> 33 atoms in block 22
Block first atom: 678
Blocpdb> 34 atoms in block 23
Block first atom: 711
Blocpdb> 34 atoms in block 24
Block first atom: 745
Blocpdb> 31 atoms in block 25
Block first atom: 779
Blocpdb> 31 atoms in block 26
Block first atom: 810
Blocpdb> 30 atoms in block 27
Block first atom: 841
Blocpdb> 33 atoms in block 28
Block first atom: 871
Blocpdb> 34 atoms in block 29
Block first atom: 904
Blocpdb> 34 atoms in block 30
Block first atom: 938
Blocpdb> 31 atoms in block 31
Block first atom: 972
Blocpdb> 31 atoms in block 32
Block first atom: 1003
Blocpdb> 30 atoms in block 33
Block first atom: 1034
Blocpdb> 34 atoms in block 34
Block first atom: 1064
Blocpdb> 30 atoms in block 35
Block first atom: 1098
Blocpdb> 31 atoms in block 36
Block first atom: 1128
Blocpdb> 33 atoms in block 37
Block first atom: 1159
Blocpdb> 34 atoms in block 38
Block first atom: 1192
Blocpdb> 34 atoms in block 39
Block first atom: 1226
Blocpdb> 31 atoms in block 40
Block first atom: 1260
Blocpdb> 30 atoms in block 41
Block first atom: 1291
Blocpdb> 31 atoms in block 42
Block first atom: 1321
Blocpdb> 34 atoms in block 43
Block first atom: 1352
Blocpdb> 33 atoms in block 44
Block first atom: 1386
Blocpdb> 33 atoms in block 45
Block first atom: 1419
Blocpdb> 31 atoms in block 46
Block first atom: 1452
Blocpdb> 34 atoms in block 47
Block first atom: 1483
Blocpdb> 34 atoms in block 48
Block first atom: 1517
Blocpdb> 33 atoms in block 49
Block first atom: 1551
Blocpdb> 34 atoms in block 50
Block first atom: 1584
Blocpdb> 31 atoms in block 51
Block first atom: 1618
Blocpdb> 34 atoms in block 52
Block first atom: 1649
Blocpdb> 31 atoms in block 53
Block first atom: 1683
Blocpdb> 34 atoms in block 54
Block first atom: 1714
Blocpdb> 31 atoms in block 55
Block first atom: 1748
Blocpdb> 30 atoms in block 56
Block first atom: 1779
Blocpdb> 31 atoms in block 57
Block first atom: 1809
Blocpdb> 30 atoms in block 58
Block first atom: 1840
Blocpdb> 31 atoms in block 59
Block first atom: 1870
Blocpdb> 33 atoms in block 60
Block first atom: 1901
Blocpdb> 34 atoms in block 61
Block first atom: 1934
Blocpdb> 34 atoms in block 62
Block first atom: 1968
Blocpdb> 31 atoms in block 63
Block first atom: 2002
Blocpdb> 31 atoms in block 64
Block first atom: 2033
Blocpdb> 34 atoms in block 65
Block first atom: 2064
Blocpdb> 34 atoms in block 66
Block first atom: 2098
Blocpdb> 31 atoms in block 67
Block first atom: 2132
Blocpdb> 31 atoms in block 68
Block first atom: 2163
Blocpdb> 30 atoms in block 69
Block first atom: 2194
Blocpdb> 31 atoms in block 70
Block first atom: 2224
Blocpdb> 34 atoms in block 71
Block first atom: 2255
Blocpdb> 31 atoms in block 72
Block first atom: 2289
Blocpdb> 31 atoms in block 73
Block first atom: 2320
Blocpdb> 34 atoms in block 74
Block first atom: 2351
Blocpdb> 34 atoms in block 75
Block first atom: 2385
Blocpdb> 30 atoms in block 76
Block first atom: 2419
Blocpdb> 31 atoms in block 77
Block first atom: 2449
Blocpdb> 30 atoms in block 78
Block first atom: 2480
Blocpdb> 34 atoms in block 79
Block first atom: 2510
Blocpdb> 30 atoms in block 80
Block first atom: 2544
Blocpdb> 31 atoms in block 81
Block first atom: 2574
Blocpdb> 33 atoms in block 82
Block first atom: 2605
Blocpdb> 33 atoms in block 83
Block first atom: 2638
Blocpdb> 31 atoms in block 84
Block first atom: 2671
Blocpdb> 34 atoms in block 85
Block first atom: 2702
Blocpdb> 31 atoms in block 86
Block first atom: 2736
Blocpdb> 33 atoms in block 87
Block first atom: 2767
Blocpdb> 31 atoms in block 88
Block first atom: 2800
Blocpdb> 31 atoms in block 89
Block first atom: 2831
Blocpdb> 33 atoms in block 90
Block first atom: 2862
Blocpdb> 33 atoms in block 91
Block first atom: 2895
Blocpdb> 31 atoms in block 92
Block first atom: 2928
Blocpdb> 34 atoms in block 93
Block first atom: 2959
Blocpdb> 34 atoms in block 94
Block first atom: 2993
Blocpdb> 31 atoms in block 95
Block first atom: 3027
Blocpdb> 34 atoms in block 96
Block first atom: 3058
Blocpdb> 31 atoms in block 97
Block first atom: 3092
Blocpdb> 31 atoms in block 98
Block first atom: 3123
Blocpdb> 31 atoms in block 99
Block first atom: 3154
Blocpdb> 33 atoms in block 100
Block first atom: 3185
Blocpdb> 30 atoms in block 101
Block first atom: 3218
Blocpdb> 30 atoms in block 102
Block first atom: 3248
Blocpdb> 31 atoms in block 103
Block first atom: 3278
Blocpdb> 34 atoms in block 104
Block first atom: 3309
Blocpdb> 31 atoms in block 105
Block first atom: 3343
Blocpdb> 33 atoms in block 106
Block first atom: 3374
Blocpdb> 35 atoms in block 107
Block first atom: 3406
Blocpdb> 107 blocks.
Blocpdb> At most, 35 atoms in each of them.
Blocpdb> At least, 29 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> Memory allocation for RTB_to_modes.
Prepmat> Entering in.
Prepmat> Rewriting of the matrix begins.
Prepmat> 1657435 matrix lines read.
Prepmat> Matrix order = 10323
Prepmat> Matrix trace = 3637660.0000
Prepmat> Last element read: 10323 10323 154.7755
Prepmat> 5779 lines saved.
Prepmat> 5088 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: 3441
RTB> Total mass = 3441.0000
RTB> Number of atoms found in matrix: 3441
RTB> Number of blocks = 107
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 172750.7593
RTB> 23235 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 = 642
Diagstd> Nb of non-zero elements: 23235
Diagstd> Projected matrix trace = 172750.7593
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 642 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 172750.7593
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 0.0360507 0.0553018 0.1046960 0.1216280
0.1650625 0.2030448 0.3042840 0.3931776 0.4650302
0.5842240 0.8083466 1.1595301 1.2205354 1.6277008
2.0749152 2.1138706 2.4907493 2.7840376 3.3790369
3.9007531 4.1355152 5.1948554 5.5531961 6.2415135
7.4375818 7.8505163 8.9200461 9.6714573 9.9794475
10.5629956 12.2225370 13.1254124 13.7302258 15.2336565
16.1349734 17.4060501 18.0834855 19.8406398 20.1660291
20.7827999 21.9666267 23.5565757 24.0744831 24.8042660
25.4053992 27.3052772 27.4057817 28.6018481 29.3103191
30.0705003 32.3022454 32.7979457 33.8761707 34.7424572
35.2853170 36.7869758 37.2038006 37.9148002 38.9857983
40.5279250 41.0235217 42.0039276 42.9737711 43.2050891
44.0689852 44.7110605 46.4061311 47.9688877 48.3844394
49.7358644 49.9843235 50.7552114 51.1087861 51.9552407
52.8637817 53.2719169 54.1783492 55.5298910 55.5944760
56.6251914 58.1010244 58.4691937 60.1436591 60.3465001
61.2134430 62.3823040 63.0612254 63.2260408 65.0951355
65.9218823 66.2100468 66.8255665 67.8775103 69.8180858
70.3380715 71.5385778 72.5034342 74.5108399 75.2555090
75.4321009
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034329 0.0034331 0.0034346 0.0034350 0.0034356
0.0034358 20.6182738 25.5367115 35.1366440 37.8714674
44.1183765 48.9318033 59.9011052 68.0909921 74.0518430
83.0013135 97.6324268 116.9327854 119.9693937 138.5423564
156.4211435 157.8826760 171.3800588 181.1894158 199.6143443
214.4714611 220.8310251 247.5038802 255.8979383 271.2940298
296.1496048 304.2596707 324.3238068 337.7079152 343.0429734
352.9302064 379.6434927 393.4157655 402.3779001 423.8355286
436.1937179 453.0492276 461.7813105 483.6966914 487.6469087
495.0479983 508.9521643 527.0494446 532.8117164 540.8271313
547.3413916 567.4382081 568.4815542 580.7541585 587.9028335
595.4778441 617.1797050 621.8972005 632.0369032 640.0671612
645.0483846 658.6312360 662.3521255 668.6512585 678.0293540
691.3094043 695.5234074 703.7853641 711.8639717 713.7773013
720.8780551 726.1105817 739.7465723 752.0991615 755.3498320
765.8260151 767.7365016 773.6340940 776.3240905 782.7263617
789.5404673 792.5824333 799.2969659 809.2052485 809.6756918
817.1468707 827.7271016 830.3454931 842.1514557 843.5703837
849.6081775 857.6813873 862.3359330 863.4620882 876.1320102
881.6781540 883.6030938 887.7007870 894.6604366 907.3592040
910.7318162 918.4709641 924.6440283 937.3569629 942.0293392
943.1339577
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 3441
Rtb_to_modes> Number of blocs = 107
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: 9.9937E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9950E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 1.0004E-09
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0006E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0009E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0010E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 3.6051E-02
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 5.5302E-02
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 0.1047
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 0.1216
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 0.1651
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 0.2030
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 0.3043
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 0.3932
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 0.4650
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 0.5842
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 0.8083
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 1.160
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 1.221
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 1.628
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 2.075
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 2.114
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 2.491
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 2.784
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 3.379
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 3.901
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 4.136
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 5.195
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 5.553
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 6.242
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 7.438
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 7.851
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 8.920
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 9.671
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 9.979
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 10.56
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 12.22
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 13.13
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 13.73
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 15.23
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 16.13
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 17.41
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 18.08
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 19.84
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 20.17
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 20.78
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 21.97
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 23.56
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 24.07
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 24.80
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 25.41
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 27.31
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 27.41
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 28.60
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 29.31
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 30.07
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 32.30
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 32.80
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 33.88
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 34.74
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 35.29
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 36.79
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 37.20
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 37.91
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 38.99
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 40.53
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 41.02
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 42.00
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 42.97
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 43.21
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 44.07
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 44.71
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 46.41
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 47.97
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 48.38
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 49.74
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 49.98
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 50.76
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 51.11
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 51.96
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 52.86
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 53.27
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 54.18
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 55.53
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 55.59
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 56.63
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 58.10
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 58.47
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 60.14
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 60.35
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 61.21
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 62.38
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 63.06
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 63.23
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 65.10
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 65.92
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 66.21
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 66.83
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 67.88
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 69.82
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 70.34
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 71.54
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 72.50
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 74.51
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 75.26
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 75.43
Rtb_to_modes> 106 vectors, with 642 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00001 0.99999 1.00000 0.99996 1.00000
1.00000 0.99999 1.00000 0.99998 1.00000
0.99996 1.00000 1.00001 0.99999 1.00002
0.99997 1.00002 1.00001 1.00002 0.99997
0.99996 1.00002 1.00001 0.99999 0.99999
1.00001 1.00000 0.99998 0.99998 1.00004
1.00001 1.00002 0.99998 0.99999 0.99999
0.99999 1.00004 0.99999 1.00000 1.00003
0.99997 1.00000 1.00005 1.00003 1.00000
0.99998 0.99999 0.99998 0.99997 1.00001
1.00000 1.00003 0.99998 1.00000 1.00001
1.00000 1.00001 1.00002 0.99999 1.00001
0.99999 1.00000 1.00000 0.99994 1.00000
1.00003 0.99998 1.00000 1.00002 1.00000
0.99997 0.99998 1.00002 1.00001 0.99997
1.00000 1.00000 1.00000 1.00000 1.00003
1.00000 0.99999 1.00002 1.00002 0.99997
1.00000 1.00000 1.00000 1.00007 0.99998
1.00001 1.00000 1.00003 0.99998 1.00000
1.00000 1.00001 1.00002 0.99998 0.99999
1.00002 1.00001 0.99997 1.00000 0.99999
1.00001
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 61938 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00001 0.99999 1.00000 0.99996 1.00000
1.00000 0.99999 1.00000 0.99998 1.00000
0.99996 1.00000 1.00001 0.99999 1.00002
0.99997 1.00002 1.00001 1.00002 0.99997
0.99996 1.00002 1.00001 0.99999 0.99999
1.00001 1.00000 0.99998 0.99998 1.00004
1.00001 1.00002 0.99998 0.99999 0.99999
0.99999 1.00004 0.99999 1.00000 1.00003
0.99997 1.00000 1.00005 1.00003 1.00000
0.99998 0.99999 0.99998 0.99997 1.00001
1.00000 1.00003 0.99998 1.00000 1.00001
1.00000 1.00001 1.00002 0.99999 1.00001
0.99999 1.00000 1.00000 0.99994 1.00000
1.00003 0.99998 1.00000 1.00002 1.00000
0.99997 0.99998 1.00002 1.00001 0.99997
1.00000 1.00000 1.00000 1.00000 1.00003
1.00000 0.99999 1.00002 1.00002 0.99997
1.00000 1.00000 1.00000 1.00007 0.99998
1.00001 1.00000 1.00003 0.99998 1.00000
1.00000 1.00001 1.00002 0.99998 0.99999
1.00002 1.00001 0.99997 1.00000 0.99999
1.00001
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> 106 eigenvectors saved.
Rtb_to_modes> Normal end.
Diagrtb> Normal end.
B-factor analysis
Bfactors> Version 1.22, Bordeaux.
Getnam> Eigenvector filename ?
Getnam> 2403121627262968990.eigenfacs
Openam> file on opening on unit 10:
2403121627262968990.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2403121627262968990.atom
Openam> file on opening on unit 11:
2403121627262968990.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 = 107
First residue number = 1
Last residue number = 107
Number of atoms found = 3441
Mean number per residue = 32.2
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9937E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9950E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0004E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0006E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0009E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0010E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 3.6051E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 5.5302E-02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1047
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1216
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 0.1651
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 0.2030
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3043
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 0.3932
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 0.4650
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 0.5842
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 0.8083
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 1.160
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 1.221
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 1.628
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 2.075
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 2.114
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 2.491
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 2.784
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 3.379
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 3.901
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 4.136
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 5.195
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 5.553
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 6.242
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 7.438
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 7.851
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 8.920
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 9.671
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 9.979
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 10.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 12.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 13.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 13.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 15.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 16.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 17.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 18.08
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 19.84
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 20.17
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 20.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 21.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 23.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 24.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 24.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 25.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 27.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 27.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 28.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 29.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 30.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 32.30
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 32.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 33.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 34.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 35.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 36.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 37.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 37.91
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 38.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 40.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 41.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 42.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 42.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 43.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 44.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 44.71
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 46.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 47.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 48.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 49.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 49.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 50.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 51.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 51.96
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 52.86
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 53.27
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 54.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 55.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 55.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 56.63
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 58.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 58.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 60.14
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 60.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 61.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 62.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 63.06
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 63.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 65.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 65.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 66.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 66.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 67.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 69.82
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 70.34
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 71.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 72.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 74.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 75.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 75.43
Bfactors> 106 vectors, 10323 coordinates in 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 : 0.036051
Bfactors> 100 eigenvectors will be considered.
Bfactors> Rotation-Tranlation modes are skipped.
Bfactors> Mass-weighted B-factors are computed.
(CHARMM units assumed for eigenvalues)
%Bfactors-Wn> 0 negative values found in the B-factors column of pdb file.
%Bfactors-Wn> So, only mass-weighted predicted B-factors will be saved.
(CHARMM units assumed for eigenvalues)
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2403121627262968990 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=0
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=100
2403121627262968990.eigenfacs
2403121627262968990.atom
making animated gifs
11 models are in 2403121627262968990.7.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 2403121627262968990.7.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 2403121627262968990.7.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 2403121627262968990 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=0
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=100
2403121627262968990.eigenfacs
2403121627262968990.atom
making animated gifs
11 models are in 2403121627262968990.8.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 2403121627262968990.8.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 2403121627262968990.8.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 2403121627262968990 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=0
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=100
2403121627262968990.eigenfacs
2403121627262968990.atom
making animated gifs
11 models are in 2403121627262968990.9.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 2403121627262968990.9.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 2403121627262968990.9.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 2403121627262968990 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=0
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=100
2403121627262968990.eigenfacs
2403121627262968990.atom
making animated gifs
11 models are in 2403121627262968990.10.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 2403121627262968990.10.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 2403121627262968990.10.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 2403121627262968990 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=-20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=0
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=20
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=40
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=60
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=80
2403121627262968990.eigenfacs
2403121627262968990.atom
calculating perturbed structure for DQ=100
2403121627262968990.eigenfacs
2403121627262968990.atom
making animated gifs
11 models are in 2403121627262968990.11.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 2403121627262968990.11.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 2403121627262968990.11.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
2403121627262968990.10.pdb
2403121627262968990.11.pdb
2403121627262968990.7.pdb
2403121627262968990.8.pdb
2403121627262968990.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m8.632s
user 0m8.436s
sys 0m0.068s
../../bin/check_modes: error while loading shared libraries: libgfortran.so.3: cannot open shared object file: No such file or directory
mv: cannot stat 'Chkmod.res': No such file or directory
cat: 2403121627262968990.Chkmod.res: No such file or directory
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
pstopnm: Writing ppmraw format
If you find results from this site helpful for your research, please cite one of our papers:
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: April 25th, 2023.
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