*** l ***
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 = 2402130202012570896.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 2402130202012570896.atom to be opened.
Openam> File opened: 2402130202012570896.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 = 228
First residue number = 16
Last residue number = 243
Number of atoms found = 1762
Mean number per residue = 7.7
Pdbmat> Coordinate statistics:
= -0.908482 +/- 9.812661 From: -22.267000 To: 24.410000
= 17.178077 +/- 8.658151 From: -2.124000 To: 41.038000
= 53.736693 +/- 9.441379 From: 31.065000 To: 73.665000
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 4.9748 % Filled.
Pdbmat> 695157 non-zero elements.
Pdbmat> 76080 atom-atom interactions.
Pdbmat> Number per atom= 86.36 +/- 25.17
Maximum number = 145
Minimum number = 10
Pdbmat> Matrix trace = 1.521600E+06
Pdbmat> Larger element = 505.769
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
228 non-zero elements, NRBL set to 2
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 = 2402130202012570896.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 2
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 2402130202012570896.atom to be opened.
Openam> file on opening on unit 11:
2402130202012570896.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 1762 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 2 residue(s) per block.
Blocpdb> 228 residues.
Blocpdb> 17 atoms in block 1
Block first atom: 1
Blocpdb> 22 atoms in block 2
Block first atom: 18
Blocpdb> 12 atoms in block 3
Block first atom: 40
Blocpdb> 15 atoms in block 4
Block first atom: 52
Blocpdb> 30 atoms in block 5
Block first atom: 67
Blocpdb> 17 atoms in block 6
Block first atom: 97
Blocpdb> 12 atoms in block 7
Block first atom: 114
Blocpdb> 15 atoms in block 8
Block first atom: 126
Blocpdb> 23 atoms in block 9
Block first atom: 141
Blocpdb> 17 atoms in block 10
Block first atom: 164
Blocpdb> 18 atoms in block 11
Block first atom: 181
Blocpdb> 21 atoms in block 12
Block first atom: 199
Blocpdb> 15 atoms in block 13
Block first atom: 220
Blocpdb> 15 atoms in block 14
Block first atom: 235
Blocpdb> 9 atoms in block 15
Block first atom: 250
Blocpdb> 12 atoms in block 16
Block first atom: 259
Blocpdb> 14 atoms in block 17
Block first atom: 271
Blocpdb> 12 atoms in block 18
Block first atom: 285
Blocpdb> 15 atoms in block 19
Block first atom: 297
Blocpdb> 19 atoms in block 20
Block first atom: 312
Blocpdb> 8 atoms in block 21
Block first atom: 331
Blocpdb> 18 atoms in block 22
Block first atom: 339
Blocpdb> 15 atoms in block 23
Block first atom: 357
Blocpdb> 15 atoms in block 24
Block first atom: 372
Blocpdb> 12 atoms in block 25
Block first atom: 387
Blocpdb> 21 atoms in block 26
Block first atom: 399
Blocpdb> 16 atoms in block 27
Block first atom: 420
Blocpdb> 16 atoms in block 28
Block first atom: 436
Blocpdb> 14 atoms in block 29
Block first atom: 452
Blocpdb> 16 atoms in block 30
Block first atom: 466
Blocpdb> 22 atoms in block 31
Block first atom: 482
Blocpdb> 23 atoms in block 32
Block first atom: 504
Blocpdb> 24 atoms in block 33
Block first atom: 527
Blocpdb> 16 atoms in block 34
Block first atom: 551
Blocpdb> 15 atoms in block 35
Block first atom: 567
Blocpdb> 12 atoms in block 36
Block first atom: 582
Blocpdb> 13 atoms in block 37
Block first atom: 594
Blocpdb> 14 atoms in block 38
Block first atom: 607
Blocpdb> 17 atoms in block 39
Block first atom: 621
Blocpdb> 15 atoms in block 40
Block first atom: 638
Blocpdb> 17 atoms in block 41
Block first atom: 653
Blocpdb> 22 atoms in block 42
Block first atom: 670
Blocpdb> 8 atoms in block 43
Block first atom: 692
Blocpdb> 21 atoms in block 44
Block first atom: 700
Blocpdb> 13 atoms in block 45
Block first atom: 721
Blocpdb> 15 atoms in block 46
Block first atom: 734
Blocpdb> 9 atoms in block 47
Block first atom: 749
Blocpdb> 13 atoms in block 48
Block first atom: 758
Blocpdb> 19 atoms in block 49
Block first atom: 771
Blocpdb> 13 atoms in block 50
Block first atom: 790
Blocpdb> 13 atoms in block 51
Block first atom: 803
Blocpdb> 14 atoms in block 52
Block first atom: 816
Blocpdb> 17 atoms in block 53
Block first atom: 830
Blocpdb> 12 atoms in block 54
Block first atom: 847
Blocpdb> 18 atoms in block 55
Block first atom: 859
Blocpdb> 12 atoms in block 56
Block first atom: 877
Blocpdb> 12 atoms in block 57
Block first atom: 889
Blocpdb> 14 atoms in block 58
Block first atom: 901
Blocpdb> 16 atoms in block 59
Block first atom: 915
Blocpdb> 15 atoms in block 60
Block first atom: 931
Blocpdb> 16 atoms in block 61
Block first atom: 946
Blocpdb> 13 atoms in block 62
Block first atom: 962
Blocpdb> 18 atoms in block 63
Block first atom: 975
Blocpdb> 16 atoms in block 64
Block first atom: 993
Blocpdb> 12 atoms in block 65
Block first atom: 1009
Blocpdb> 12 atoms in block 66
Block first atom: 1021
Blocpdb> 15 atoms in block 67
Block first atom: 1033
Blocpdb> 15 atoms in block 68
Block first atom: 1048
Blocpdb> 15 atoms in block 69
Block first atom: 1063
Blocpdb> 16 atoms in block 70
Block first atom: 1078
Blocpdb> 23 atoms in block 71
Block first atom: 1094
Blocpdb> 11 atoms in block 72
Block first atom: 1117
Blocpdb> 11 atoms in block 73
Block first atom: 1128
Blocpdb> 17 atoms in block 74
Block first atom: 1139
Blocpdb> 17 atoms in block 75
Block first atom: 1156
Blocpdb> 16 atoms in block 76
Block first atom: 1173
Blocpdb> 14 atoms in block 77
Block first atom: 1189
Blocpdb> 12 atoms in block 78
Block first atom: 1203
Blocpdb> 12 atoms in block 79
Block first atom: 1215
Blocpdb> 20 atoms in block 80
Block first atom: 1227
Blocpdb> 13 atoms in block 81
Block first atom: 1247
Blocpdb> 15 atoms in block 82
Block first atom: 1260
Blocpdb> 10 atoms in block 83
Block first atom: 1275
Blocpdb> 16 atoms in block 84
Block first atom: 1285
Blocpdb> 28 atoms in block 85
Block first atom: 1301
Blocpdb> 15 atoms in block 86
Block first atom: 1329
Blocpdb> 14 atoms in block 87
Block first atom: 1344
Blocpdb> 14 atoms in block 88
Block first atom: 1358
Blocpdb> 12 atoms in block 89
Block first atom: 1372
Blocpdb> 12 atoms in block 90
Block first atom: 1384
Blocpdb> 13 atoms in block 91
Block first atom: 1396
Blocpdb> 15 atoms in block 92
Block first atom: 1409
Blocpdb> 19 atoms in block 93
Block first atom: 1424
Blocpdb> 17 atoms in block 94
Block first atom: 1443
Blocpdb> 11 atoms in block 95
Block first atom: 1460
Blocpdb> 16 atoms in block 96
Block first atom: 1471
Blocpdb> 16 atoms in block 97
Block first atom: 1487
Blocpdb> 9 atoms in block 98
Block first atom: 1503
Blocpdb> 16 atoms in block 99
Block first atom: 1512
Blocpdb> 22 atoms in block 100
Block first atom: 1528
Blocpdb> 11 atoms in block 101
Block first atom: 1550
Blocpdb> 16 atoms in block 102
Block first atom: 1561
Blocpdb> 20 atoms in block 103
Block first atom: 1577
Blocpdb> 16 atoms in block 104
Block first atom: 1597
Blocpdb> 11 atoms in block 105
Block first atom: 1613
Blocpdb> 15 atoms in block 106
Block first atom: 1624
Blocpdb> 17 atoms in block 107
Block first atom: 1639
Blocpdb> 10 atoms in block 108
Block first atom: 1656
Blocpdb> 15 atoms in block 109
Block first atom: 1666
Blocpdb> 17 atoms in block 110
Block first atom: 1681
Blocpdb> 16 atoms in block 111
Block first atom: 1698
Blocpdb> 13 atoms in block 112
Block first atom: 1714
Blocpdb> 17 atoms in block 113
Block first atom: 1727
Blocpdb> 19 atoms in block 114
Block first atom: 1743
Blocpdb> 114 blocks.
Blocpdb> At most, 30 atoms in each of them.
Blocpdb> At least, 8 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> 695271 matrix lines read.
Prepmat> Matrix order = 5286
Prepmat> Matrix trace = 1521600.0000
Prepmat> Last element read: 5286 5286 180.9667
Prepmat> 6556 lines saved.
Prepmat> 5284 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: 1762
RTB> Total mass = 1762.0000
RTB> Number of atoms found in matrix: 1762
RTB> Number of blocks = 114
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 168310.3386
RTB> 44046 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 = 684
Diagstd> Nb of non-zero elements: 44046
Diagstd> Projected matrix trace = 168310.3386
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 684 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 168310.3386
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 5.0494099 6.8715217 8.5964317 9.4066575
11.3806910 13.2858544 14.2119612 14.9008136 15.5831865
17.1223805 17.6698844 19.2871756 21.4321800 22.1752113
23.2212588 24.0396581 25.3314907 26.3506001 27.3146283
28.3865213 28.7017198 30.6542046 31.2054556 31.9753672
33.1930424 35.0374689 35.1467850 36.5051038 37.4518654
39.1780749 40.5449621 42.1893191 42.7828266 43.1640293
44.0113495 44.1543180 44.6436410 46.2206623 46.8772021
47.3790273 48.6171080 49.0945857 50.3857518 51.2547708
53.2634341 53.7527984 54.6370494 55.1226723 55.8911323
57.0470487 57.3494650 59.7836821 60.3339740 60.7246544
61.7312963 62.6244983 65.5942202 66.6007589 66.8714781
68.4800388 68.6080173 69.4122241 70.4303067 71.3790184
72.5193318 73.0407944 74.3948491 75.1769830 76.2855691
77.4644540 78.0207151 79.8488960 80.2837886 82.6856762
83.5614029 84.1450134 84.6746142 86.1603937 87.0877355
87.8284778 88.2232310 88.6971673 89.2193351 90.4115970
91.7367740 91.9541360 93.7606756 94.9713158 95.4120748
96.1129646 97.7019820 98.9543119 99.7480686 100.3055518
101.9980644 102.8364908 103.2375444 104.4973700 105.3671947
106.5481913
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034322 0.0034327 0.0034329 0.0034339 0.0034356
0.0034364 244.0144776 284.6569169 318.3863121 333.0526900
366.3359981 395.8129727 409.3759138 419.1797282 428.6703190
449.3423505 456.4698883 476.9024989 502.7226523 511.3628377
523.2848477 532.4262066 546.5446579 557.4302535 567.5353632
578.5639471 581.7672115 601.2295344 606.6113670 614.0490308
625.6317933 642.7789460 643.7808924 656.1030762 664.5566485
679.6993058 691.4546946 705.3367924 710.2807058 713.4380525
720.4065005 721.5756530 725.5629268 738.2668409 743.4916946
747.4606779 757.1637974 760.8728369 770.8132153 777.4320278
792.5193272 796.1516873 802.6734518 806.2327066 811.8330627
820.1850920 822.3561902 839.6274146 843.4828293 846.2093235
853.1943656 859.3447143 879.4842510 886.2063736 888.0056756
898.6224811 899.4617817 904.7180613 911.3287472 917.4461151
924.7453947 928.0642087 936.6270882 941.5377266 948.4544436
955.7548540 959.1802846 970.3529670 972.9918656 987.4393306
992.6545593 996.1149821 999.2447922 1007.9735075 1013.3833844
1017.6840271 1019.9685002 1022.7044728 1025.7104296 1032.5411068
1040.0806390 1041.3120988 1051.4912045 1058.2578722 1060.7107008
1064.5995220 1073.3638570 1080.2210647 1084.5448789 1087.5713692
1096.7085907 1101.2068504 1103.3520678 1110.0638514 1114.6743023
1120.9037476
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 1762
Rtb_to_modes> Number of blocs = 114
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: 9.9898E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9924E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9938E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 9.9995E-10
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0010E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0014E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.049
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 6.872
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.596
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 9.407
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 11.38
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 13.29
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 14.21
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 14.90
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 15.58
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 17.12
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 17.67
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 19.29
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 21.43
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 22.18
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 23.22
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 24.04
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 25.33
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 26.35
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 27.31
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 28.39
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 28.70
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 30.65
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 31.21
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 31.98
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 33.19
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 35.04
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 35.15
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 36.51
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 37.45
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 39.18
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 40.54
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 42.19
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 42.78
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 43.16
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 44.01
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 44.15
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 44.64
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 46.22
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 46.88
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 47.38
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 48.62
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 49.09
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 50.39
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 51.25
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 53.26
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 53.75
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 54.64
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 55.12
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 55.89
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 57.05
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 57.35
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 59.78
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 60.33
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 60.72
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 61.73
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 62.62
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 65.59
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 66.60
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 66.87
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 68.48
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 68.61
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 69.41
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 70.43
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 71.38
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 72.52
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 73.04
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 74.39
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 75.18
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 76.29
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 77.46
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 78.02
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 79.85
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 80.28
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 82.69
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 83.56
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 84.15
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 84.67
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 86.16
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 87.09
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 87.83
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 88.22
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 88.70
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 89.22
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 90.41
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 91.74
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 91.95
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 93.76
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 94.97
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 95.41
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 96.11
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 97.70
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 98.95
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 99.75
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 100.3
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 102.0
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 102.8
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 103.2
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 104.5
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 105.4
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 106.5
Rtb_to_modes> 106 vectors, with 684 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00001 1.00001 0.99999 0.99999 0.99999
1.00001 0.99997 0.99999 1.00002 0.99999
1.00000 1.00000 1.00001 1.00001 1.00002
1.00001 0.99999 0.99999 0.99999 1.00002
1.00000 0.99999 1.00001 1.00000 1.00003
1.00001 1.00002 0.99996 1.00002 1.00000
1.00000 0.99997 0.99998 1.00000 0.99999
0.99999 1.00001 1.00000 0.99996 0.99999
1.00000 0.99997 0.99998 1.00005 0.99997
1.00002 0.99998 0.99999 1.00002 1.00001
1.00000 0.99999 0.99999 0.99997 1.00003
1.00001 1.00001 0.99999 1.00003 1.00000
0.99997 1.00000 1.00000 1.00001 0.99998
1.00001 1.00001 1.00001 0.99998 1.00000
1.00000 0.99999 0.99999 0.99999 0.99999
0.99999 1.00000 1.00000 0.99999 0.99999
1.00001 1.00001 0.99999 0.99999 1.00001
1.00001 1.00000 0.99997 1.00002 1.00002
0.99999 1.00001 0.99998 1.00003 1.00000
1.00001 0.99999 0.99998 0.99996 0.99999
0.99999 0.99999 1.00003 0.99998 0.99999
1.00002
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 31716 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00001 1.00001 0.99999 0.99999 0.99999
1.00001 0.99997 0.99999 1.00002 0.99999
1.00000 1.00000 1.00001 1.00001 1.00002
1.00001 0.99999 0.99999 0.99999 1.00002
1.00000 0.99999 1.00001 1.00000 1.00003
1.00001 1.00002 0.99996 1.00002 1.00000
1.00000 0.99997 0.99998 1.00000 0.99999
0.99999 1.00001 1.00000 0.99996 0.99999
1.00000 0.99997 0.99998 1.00005 0.99997
1.00002 0.99998 0.99999 1.00002 1.00001
1.00000 0.99999 0.99999 0.99997 1.00003
1.00001 1.00001 0.99999 1.00003 1.00000
0.99997 1.00000 1.00000 1.00001 0.99998
1.00001 1.00001 1.00001 0.99998 1.00000
1.00000 0.99999 0.99999 0.99999 0.99999
0.99999 1.00000 1.00000 0.99999 0.99999
1.00001 1.00001 0.99999 0.99999 1.00001
1.00001 1.00000 0.99997 1.00002 1.00002
0.99999 1.00001 0.99998 1.00003 1.00000
1.00001 0.99999 0.99998 0.99996 0.99999
0.99999 0.99999 1.00003 0.99998 0.99999
1.00002
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> 2402130202012570896.eigenfacs
Openam> file on opening on unit 10:
2402130202012570896.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2402130202012570896.atom
Openam> file on opening on unit 11:
2402130202012570896.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 = 228
First residue number = 16
Last residue number = 243
Number of atoms found = 1762
Mean number per residue = 7.7
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9898E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9924E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9938E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9995E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0010E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0014E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.049
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 6.872
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.596
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 9.407
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 11.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 13.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 14.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 14.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 15.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 17.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 17.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 19.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 21.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 22.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 23.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 24.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 25.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 26.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 27.31
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 28.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 28.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 30.65
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 31.21
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 31.98
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 33.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 35.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 35.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 36.51
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 37.45
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 39.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 40.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 42.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 42.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 43.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 44.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 44.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 44.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 46.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 46.88
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 47.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 48.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 49.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 50.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 51.25
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 53.26
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 53.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 54.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 55.12
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 55.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 57.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 57.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 59.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 60.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 60.72
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 61.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 62.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 65.59
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 66.60
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 66.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 68.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 68.61
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 69.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 70.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 71.38
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 72.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 73.04
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 74.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 75.18
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 76.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 77.46
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 78.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 79.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 80.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 82.69
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 83.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 84.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 84.67
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 86.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 87.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 87.83
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 88.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 88.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 89.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 90.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 91.74
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 91.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 93.76
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 94.97
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 95.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 96.11
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 97.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 98.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 99.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 100.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 102.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 102.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 103.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 104.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 105.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 106.5
Bfactors> 106 vectors, 5286 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 : 5.049000
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> Correlation= 0.734 for 240 C-alpha atoms.
Bfactors> = 0.021 +/- 0.02
Bfactors> = 11.661 +/- 4.30
Bfactors> Shiftng-fct= 11.640
Bfactors> Scaling-fct= 172.311
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2402130202012570896 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=0
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=100
2402130202012570896.eigenfacs
2402130202012570896.atom
making animated gifs
11 models are in 2402130202012570896.7.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 2402130202012570896.7.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 2402130202012570896.7.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 2402130202012570896 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=0
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=100
2402130202012570896.eigenfacs
2402130202012570896.atom
making animated gifs
11 models are in 2402130202012570896.8.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 2402130202012570896.8.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 2402130202012570896.8.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 2402130202012570896 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=0
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=100
2402130202012570896.eigenfacs
2402130202012570896.atom
making animated gifs
11 models are in 2402130202012570896.9.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 2402130202012570896.9.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 2402130202012570896.9.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 2402130202012570896 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=0
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=100
2402130202012570896.eigenfacs
2402130202012570896.atom
making animated gifs
11 models are in 2402130202012570896.10.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 2402130202012570896.10.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 2402130202012570896.10.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 2402130202012570896 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=-20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=0
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=20
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=40
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=60
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=80
2402130202012570896.eigenfacs
2402130202012570896.atom
calculating perturbed structure for DQ=100
2402130202012570896.eigenfacs
2402130202012570896.atom
making animated gifs
11 models are in 2402130202012570896.11.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 2402130202012570896.11.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 2402130202012570896.11.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
2402130202012570896.10.pdb
2402130202012570896.11.pdb
2402130202012570896.7.pdb
2402130202012570896.8.pdb
2402130202012570896.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m5.836s
user 0m5.820s
sys 0m0.016s
../../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: 2402130202012570896.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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