*** test_NM_2xu4 ***
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 = 2402141053552747942.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 2402141053552747942.atom to be opened.
Openam> File opened: 2402141053552747942.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 = 217
First residue number = 1
Last residue number = 220
Number of atoms found = 2957
Mean number per residue = 13.6
Pdbmat> Coordinate statistics:
= 22.484484 +/- 7.756049 From: 1.558000 To: 39.477000
= 18.668849 +/- 8.800662 From: -0.890000 To: 40.252000
= -2.828840 +/- 11.927098 From: -33.439000 To: 24.819000
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 4.9354 % Filled.
Pdbmat> 1942172 non-zero elements.
Pdbmat> 213860 atom-atom interactions.
Pdbmat> Number per atom= 144.65 +/- 42.94
Maximum number = 234
Minimum number = 17
Pdbmat> Matrix trace = 4.277200E+06
Pdbmat> Larger element = 882.900
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
217 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 = 2402141053552747942.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 2402141053552747942.atom to be opened.
Openam> file on opening on unit 11:
2402141053552747942.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 2957 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> 217 residues.
Blocpdb> 20 atoms in block 1
Block first atom: 1
Blocpdb> 34 atoms in block 2
Block first atom: 21
Blocpdb> 22 atoms in block 3
Block first atom: 55
Blocpdb> 48 atoms in block 4
Block first atom: 77
Blocpdb> 34 atoms in block 5
Block first atom: 125
Blocpdb> 27 atoms in block 6
Block first atom: 159
Blocpdb> 20 atoms in block 7
Block first atom: 186
Blocpdb> 24 atoms in block 8
Block first atom: 206
Blocpdb> 31 atoms in block 9
Block first atom: 230
Blocpdb> 22 atoms in block 10
Block first atom: 261
Blocpdb> 25 atoms in block 11
Block first atom: 283
Blocpdb> 17 atoms in block 12
Block first atom: 308
Blocpdb> 34 atoms in block 13
Block first atom: 325
Blocpdb> 27 atoms in block 14
Block first atom: 359
Blocpdb> 17 atoms in block 15
Block first atom: 386
Blocpdb> 17 atoms in block 16
Block first atom: 403
Blocpdb> 20 atoms in block 17
Block first atom: 420
Blocpdb> 22 atoms in block 18
Block first atom: 440
Blocpdb> 29 atoms in block 19
Block first atom: 462
Blocpdb> 68 atoms in block 20
Block first atom: 491
Blocpdb> 29 atoms in block 21
Block first atom: 559
Blocpdb> 31 atoms in block 22
Block first atom: 588
Blocpdb> 26 atoms in block 23
Block first atom: 619
Blocpdb> 23 atoms in block 24
Block first atom: 645
Blocpdb> 25 atoms in block 25
Block first atom: 668
Blocpdb> 27 atoms in block 26
Block first atom: 693
Blocpdb> 23 atoms in block 27
Block first atom: 720
Blocpdb> 22 atoms in block 28
Block first atom: 743
Blocpdb> 17 atoms in block 29
Block first atom: 765
Blocpdb> 29 atoms in block 30
Block first atom: 782
Blocpdb> 19 atoms in block 31
Block first atom: 811
Blocpdb> 22 atoms in block 32
Block first atom: 830
Blocpdb> 22 atoms in block 33
Block first atom: 852
Blocpdb> 14 atoms in block 34
Block first atom: 874
Blocpdb> 40 atoms in block 35
Block first atom: 888
Blocpdb> 32 atoms in block 36
Block first atom: 928
Blocpdb> 27 atoms in block 37
Block first atom: 960
Blocpdb> 35 atoms in block 38
Block first atom: 987
Blocpdb> 25 atoms in block 39
Block first atom: 1022
Blocpdb> 24 atoms in block 40
Block first atom: 1047
Blocpdb> 14 atoms in block 41
Block first atom: 1071
Blocpdb> 25 atoms in block 42
Block first atom: 1085
Blocpdb> 25 atoms in block 43
Block first atom: 1110
Blocpdb> 25 atoms in block 44
Block first atom: 1135
Blocpdb> 34 atoms in block 45
Block first atom: 1160
Blocpdb> 35 atoms in block 46
Block first atom: 1194
Blocpdb> 17 atoms in block 47
Block first atom: 1229
Blocpdb> 30 atoms in block 48
Block first atom: 1246
Blocpdb> 20 atoms in block 49
Block first atom: 1276
Blocpdb> 39 atoms in block 50
Block first atom: 1296
Blocpdb> 26 atoms in block 51
Block first atom: 1335
Blocpdb> 54 atoms in block 52
Block first atom: 1361
Blocpdb> 20 atoms in block 53
Block first atom: 1415
Blocpdb> 19 atoms in block 54
Block first atom: 1435
Blocpdb> 22 atoms in block 55
Block first atom: 1454
Blocpdb> 27 atoms in block 56
Block first atom: 1476
Blocpdb> 22 atoms in block 57
Block first atom: 1503
Blocpdb> 27 atoms in block 58
Block first atom: 1525
Blocpdb> 34 atoms in block 59
Block first atom: 1552
Blocpdb> 34 atoms in block 60
Block first atom: 1586
Blocpdb> 20 atoms in block 61
Block first atom: 1620
Blocpdb> 52 atoms in block 62
Block first atom: 1640
Blocpdb> 17 atoms in block 63
Block first atom: 1692
Blocpdb> 17 atoms in block 64
Block first atom: 1709
Blocpdb> 17 atoms in block 65
Block first atom: 1726
Blocpdb> 27 atoms in block 66
Block first atom: 1743
Blocpdb> 20 atoms in block 67
Block first atom: 1770
Blocpdb> 20 atoms in block 68
Block first atom: 1790
Blocpdb> 19 atoms in block 69
Block first atom: 1810
Blocpdb> 23 atoms in block 70
Block first atom: 1829
Blocpdb> 25 atoms in block 71
Block first atom: 1852
Blocpdb> 33 atoms in block 72
Block first atom: 1877
Blocpdb> 40 atoms in block 73
Block first atom: 1910
Blocpdb> 34 atoms in block 74
Block first atom: 1950
Blocpdb> 20 atoms in block 75
Block first atom: 1984
Blocpdb> 40 atoms in block 76
Block first atom: 2004
Blocpdb> 29 atoms in block 77
Block first atom: 2044
Blocpdb> 22 atoms in block 78
Block first atom: 2073
Blocpdb> 30 atoms in block 79
Block first atom: 2095
Blocpdb> 35 atoms in block 80
Block first atom: 2125
Blocpdb> 26 atoms in block 81
Block first atom: 2160
Blocpdb> 23 atoms in block 82
Block first atom: 2186
Blocpdb> 23 atoms in block 83
Block first atom: 2209
Blocpdb> 20 atoms in block 84
Block first atom: 2232
Blocpdb> 27 atoms in block 85
Block first atom: 2252
Blocpdb> 27 atoms in block 86
Block first atom: 2279
Blocpdb> 25 atoms in block 87
Block first atom: 2306
Blocpdb> 10 atoms in block 88
Block first atom: 2331
Blocpdb> 24 atoms in block 89
Block first atom: 2341
Blocpdb> 39 atoms in block 90
Block first atom: 2365
Blocpdb> 37 atoms in block 91
Block first atom: 2404
Blocpdb> 29 atoms in block 92
Block first atom: 2441
Blocpdb> 22 atoms in block 93
Block first atom: 2470
Blocpdb> 31 atoms in block 94
Block first atom: 2492
Blocpdb> 45 atoms in block 95
Block first atom: 2523
Blocpdb> 31 atoms in block 96
Block first atom: 2568
Blocpdb> 35 atoms in block 97
Block first atom: 2599
Blocpdb> 27 atoms in block 98
Block first atom: 2634
Blocpdb> 29 atoms in block 99
Block first atom: 2661
Blocpdb> 35 atoms in block 100
Block first atom: 2690
Blocpdb> 31 atoms in block 101
Block first atom: 2725
Blocpdb> 48 atoms in block 102
Block first atom: 2756
Blocpdb> 28 atoms in block 103
Block first atom: 2804
Blocpdb> 17 atoms in block 104
Block first atom: 2832
Blocpdb> 20 atoms in block 105
Block first atom: 2849
Blocpdb> 17 atoms in block 106
Block first atom: 2869
Blocpdb> 17 atoms in block 107
Block first atom: 2886
Blocpdb> 34 atoms in block 108
Block first atom: 2903
Blocpdb> 21 atoms in block 109
Block first atom: 2936
Blocpdb> 109 blocks.
Blocpdb> At most, 68 atoms in each of them.
Blocpdb> At least, 10 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> 1942281 matrix lines read.
Prepmat> Matrix order = 8871
Prepmat> Matrix trace = 4277200.0000
Prepmat> Last element read: 8871 8871 422.0917
Prepmat> 5996 lines saved.
Prepmat> 4671 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: 2957
RTB> Total mass = 2957.0000
RTB> Number of atoms found in matrix: 2957
RTB> Number of blocks = 109
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 270822.8530
RTB> 46029 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 = 654
Diagstd> Nb of non-zero elements: 46029
Diagstd> Projected matrix trace = 270822.8530
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 654 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 270822.8530
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 8.0479538 9.2376194 11.7735227 20.7932290
22.0506541 24.0513392 27.5847532 28.0098964 29.8735534
31.2044044 33.1641467 35.4839959 36.1471199 38.2855860
41.4340689 43.6167160 45.1003233 47.6353842 48.9478567
49.3665106 51.8119629 52.2255520 54.0037137 55.4014828
57.5673578 61.5190166 61.9870368 63.1972985 66.3478634
67.8529061 69.5411345 69.8912413 71.7904403 73.7763809
75.4790230 76.7283459 77.5296617 80.3860791 82.2325221
83.2373018 84.3313579 85.4930382 86.0481717 86.7323866
88.0185049 89.4010971 92.4186568 94.2328784 97.2362420
97.9500882 100.1211072 101.8926516 102.5829114 105.4041771
105.9363841 109.6641873 110.5782943 113.1248130 113.8549357
114.4620254 115.9593620 117.6186828 119.7684897 121.6908921
124.1832364 125.0470764 129.8761692 130.8703684 131.2847108
132.8875066 135.1104161 135.6252612 136.4015840 140.4775323
140.9335214 141.8072487 143.5771560 145.2981891 146.7977097
148.1004007 150.7374912 152.9719237 153.7193929 154.7016649
156.1129464 159.3546390 160.0171323 161.8096540 162.5661843
164.4158738 166.5499646 168.2502278 168.8898975 169.4603541
171.9880592 172.5509284 174.6484751 175.6458245 177.5077052
179.1396074
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034320 0.0034331 0.0034336 0.0034351 0.0034355
0.0034357 308.0619190 330.0466384 372.6048403 495.1721931
509.9246642 532.5555462 570.3347477 574.7130135 593.5245973
606.6011494 625.3594166 646.8618532 652.8781441 671.9128235
698.9950050 717.1694180 729.2645584 749.4801178 759.7349758
762.9770868 781.6463482 784.7598938 798.0077213 808.2690971
823.9169331 851.7261325 854.9598460 863.2658029 884.5222278
894.4982735 905.5577796 907.8344462 920.0863524 932.7257222
943.4272480 951.2029709 956.1570351 973.6115185 984.7298104
990.7276350 997.2173521 1004.0622884 1007.3168617 1011.3137890
1018.7843710 1026.7547113 1043.9389614 1054.1356686 1070.8024674
1074.7258523 1086.5709807 1096.1417318 1099.8483070 1114.8699025
1117.6809607 1137.1760188 1141.9056548 1154.9793444 1158.7005457
1161.7856115 1169.3598786 1177.6966402 1188.4107367 1197.9103510
1210.1153427 1214.3169343 1237.5421946 1242.2698434 1244.2348350
1251.8069449 1262.2334819 1264.6360974 1268.2503392 1287.0597685
1289.1469692 1293.1368737 1301.1817204 1308.9570031 1315.6940789
1321.5189558 1333.2325915 1343.0777187 1346.3550712 1350.6498481
1356.7965809 1370.8111733 1373.6576903 1381.3301618 1384.5555548
1392.4100612 1401.4175526 1408.5527334 1411.2277781 1413.6091093
1424.1129252 1426.4413850 1435.0851792 1439.1769519 1446.7846256
1453.4198568
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 2957
Rtb_to_modes> Number of blocs = 109
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: 9.9887E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9949E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9981E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0007E-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: 8.048
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 9.238
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 11.77
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 20.79
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 22.05
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 24.05
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 27.58
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 28.01
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 29.87
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 31.20
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 33.16
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 35.48
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 36.15
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 38.29
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 41.43
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 43.62
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 45.10
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 47.64
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 48.95
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 49.37
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 51.81
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 52.23
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 54.00
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 55.40
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 57.57
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 61.52
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 61.99
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 63.20
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 66.35
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 67.85
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 69.54
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 69.89
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 71.79
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 73.78
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 75.48
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 76.73
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 77.53
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 80.39
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 82.23
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 83.24
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 84.33
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 85.49
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 86.05
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 86.73
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 88.02
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 89.40
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 92.42
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 94.23
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 97.24
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 97.95
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 100.1
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 101.9
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 102.6
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 105.4
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 105.9
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 109.7
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 110.6
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 113.1
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 113.9
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 114.5
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 116.0
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 117.6
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 119.8
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 121.7
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 124.2
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 125.0
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 129.9
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 130.9
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 131.3
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 132.9
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 135.1
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 135.6
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 136.4
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 140.5
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 140.9
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 141.8
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 143.6
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 145.3
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 146.8
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 148.1
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 150.7
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 153.0
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 153.7
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 154.7
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 156.1
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 159.4
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 160.0
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 161.8
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 162.6
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 164.4
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 166.5
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 168.3
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 168.9
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 169.5
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 172.0
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 172.6
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 174.6
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 175.6
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 177.5
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 179.1
Rtb_to_modes> 106 vectors, with 654 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00001 1.00001 1.00001 0.99998 0.99999
1.00001 1.00000 1.00001 1.00000 0.99998
0.99998 1.00003 0.99994 0.99999 1.00001
0.99999 0.99996 1.00001 1.00000 1.00000
1.00002 1.00001 0.99999 1.00002 1.00000
0.99999 1.00002 0.99998 1.00002 1.00000
1.00000 0.99995 1.00001 0.99999 0.99999
0.99998 0.99997 0.99999 1.00002 1.00002
0.99998 0.99999 0.99998 1.00002 1.00001
0.99999 1.00002 0.99998 0.99998 1.00003
0.99999 1.00001 0.99999 0.99999 0.99999
1.00001 1.00001 1.00000 0.99999 1.00002
0.99999 0.99999 1.00000 1.00000 1.00000
0.99999 1.00000 0.99999 1.00000 1.00003
0.99999 0.99999 0.99999 1.00001 1.00002
1.00001 1.00000 0.99996 1.00003 1.00002
1.00000 1.00000 0.99999 1.00000 0.99999
1.00002 0.99999 0.99998 1.00000 1.00000
1.00000 0.99999 0.99999 1.00002 1.00001
1.00001 1.00003 0.99999 1.00000 0.99998
1.00001 1.00002 1.00002 1.00000 1.00006
0.99998
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 53226 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00001 1.00001 1.00001 0.99998 0.99999
1.00001 1.00000 1.00001 1.00000 0.99998
0.99998 1.00003 0.99994 0.99999 1.00001
0.99999 0.99996 1.00001 1.00000 1.00000
1.00002 1.00001 0.99999 1.00002 1.00000
0.99999 1.00002 0.99998 1.00002 1.00000
1.00000 0.99995 1.00001 0.99999 0.99999
0.99998 0.99997 0.99999 1.00002 1.00002
0.99998 0.99999 0.99998 1.00002 1.00001
0.99999 1.00002 0.99998 0.99998 1.00003
0.99999 1.00001 0.99999 0.99999 0.99999
1.00001 1.00001 1.00000 0.99999 1.00002
0.99999 0.99999 1.00000 1.00000 1.00000
0.99999 1.00000 0.99999 1.00000 1.00003
0.99999 0.99999 0.99999 1.00001 1.00002
1.00001 1.00000 0.99996 1.00003 1.00002
1.00000 1.00000 0.99999 1.00000 0.99999
1.00002 0.99999 0.99998 1.00000 1.00000
1.00000 0.99999 0.99999 1.00002 1.00001
1.00001 1.00003 0.99999 1.00000 0.99998
1.00001 1.00002 1.00002 1.00000 1.00006
0.99998
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> 2402141053552747942.eigenfacs
Openam> file on opening on unit 10:
2402141053552747942.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2402141053552747942.atom
Openam> file on opening on unit 11:
2402141053552747942.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 = 217
First residue number = 1
Last residue number = 220
Number of atoms found = 2957
Mean number per residue = 13.6
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9887E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9949E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9981E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0007E-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: 8.048
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 9.238
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 11.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 20.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 22.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 24.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 27.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 28.01
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 29.87
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 31.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 33.16
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 35.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 36.15
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 38.29
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 41.43
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 43.62
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 45.10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 47.64
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 48.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 49.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 51.81
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 52.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 54.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 55.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 57.57
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 61.52
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 61.99
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 63.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 66.35
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 67.85
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 69.54
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 69.89
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 71.79
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 73.78
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 75.48
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 76.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 77.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 80.39
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 82.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 83.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 84.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 85.49
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 86.05
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 86.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 88.02
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 89.40
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 92.42
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 94.23
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 97.24
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 97.95
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 100.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 101.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 102.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 105.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 105.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 109.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 110.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 113.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 113.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 114.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 116.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 117.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 119.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 121.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 124.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 125.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 129.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 130.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 131.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 132.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 135.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 135.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 136.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 140.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 140.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 141.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 143.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 145.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 146.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 148.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 150.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 153.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 153.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 154.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 156.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 159.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 160.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 161.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 162.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 164.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 166.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 168.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 168.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 169.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 172.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 172.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 174.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 175.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 177.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 179.1
Bfactors> 106 vectors, 8871 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 : 8.048000
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= 0.771 for 226 C-alpha atoms.
Bfactors> = 0.006 +/- 0.01
Bfactors> = 15.906 +/- 4.72
Bfactors> Shiftng-fct= 15.899
Bfactors> Scaling-fct= 733.601
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2402141053552747942 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=0
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=100
2402141053552747942.eigenfacs
2402141053552747942.atom
making animated gifs
11 models are in 2402141053552747942.7.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 2402141053552747942.7.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 2402141053552747942.7.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 2402141053552747942 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=0
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=100
2402141053552747942.eigenfacs
2402141053552747942.atom
making animated gifs
11 models are in 2402141053552747942.8.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 2402141053552747942.8.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 2402141053552747942.8.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 2402141053552747942 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=0
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=100
2402141053552747942.eigenfacs
2402141053552747942.atom
making animated gifs
11 models are in 2402141053552747942.9.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 2402141053552747942.9.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 2402141053552747942.9.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 2402141053552747942 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=0
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=100
2402141053552747942.eigenfacs
2402141053552747942.atom
making animated gifs
11 models are in 2402141053552747942.10.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 2402141053552747942.10.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 2402141053552747942.10.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 2402141053552747942 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=-20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=0
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=20
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=40
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=60
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=80
2402141053552747942.eigenfacs
2402141053552747942.atom
calculating perturbed structure for DQ=100
2402141053552747942.eigenfacs
2402141053552747942.atom
making animated gifs
11 models are in 2402141053552747942.11.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 2402141053552747942.11.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 2402141053552747942.11.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
2402141053552747942.10.pdb
2402141053552747942.11.pdb
2402141053552747942.7.pdb
2402141053552747942.8.pdb
2402141053552747942.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m8.013s
user 0m7.945s
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: 2402141053552747942.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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