*** d2 ***
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 = 2401140716061035985.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 2401140716061035985.atom to be opened.
Openam> File opened: 2401140716061035985.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 = 111
First residue number = 106
Last residue number = 216
Number of atoms found = 1722
Mean number per residue = 15.5
Pdbmat> Coordinate statistics:
= -7.385037 +/- 7.304061 From: -24.760000 To: 9.291000
= -10.159474 +/- 7.213835 From: -26.668000 To: 10.070000
= 102.693005 +/- 10.835046 From: 81.064000 To: 126.732000
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 8.4630 % Filled.
Pdbmat> 1129507 non-zero elements.
Pdbmat> 124375 atom-atom interactions.
Pdbmat> Number per atom= 144.45 +/- 46.29
Maximum number = 238
Minimum number = 37
Pdbmat> Matrix trace = 2.487500E+06
Pdbmat> Larger element = 849.623
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
111 non-zero elements, NRBL set to 1
Diagonalize Tirion matrix using diagrtb
Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation.
Diagrtb> Version 2.52, November 2004.
Diagrtb> Options to be read in diagrtb.dat file.
Diagrtb> Options taken into account:
MATRix filename = pdbmat.sdijb
COORdinates filename = 2401140716061035985.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 1
Origin of MASS values = CONS
MATRix FORMat = BINA
Temporary files cleaning = ALL
Output PRINting level = 2
Diagrtb> Memory allocation for Blocpdb.
Blocpdb> Entering in.
Openam> file on opening on unit 10:
diagrtb_work.xyzm
Blocpdb> Coordinate file 2401140716061035985.atom to be opened.
Openam> file on opening on unit 11:
2401140716061035985.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 1722 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 1 residue(s) per block.
Blocpdb> 111 residues.
Blocpdb> 16 atoms in block 1
Block first atom: 1
Blocpdb> 15 atoms in block 2
Block first atom: 17
Blocpdb> 14 atoms in block 3
Block first atom: 32
Blocpdb> 16 atoms in block 4
Block first atom: 46
Blocpdb> 20 atoms in block 5
Block first atom: 62
Blocpdb> 14 atoms in block 6
Block first atom: 82
Blocpdb> 17 atoms in block 7
Block first atom: 96
Blocpdb> 12 atoms in block 8
Block first atom: 113
Blocpdb> 16 atoms in block 9
Block first atom: 125
Blocpdb> 20 atoms in block 10
Block first atom: 141
Blocpdb> 16 atoms in block 11
Block first atom: 161
Blocpdb> 7 atoms in block 12
Block first atom: 177
Blocpdb> 11 atoms in block 13
Block first atom: 184
Blocpdb> 16 atoms in block 14
Block first atom: 195
Blocpdb> 15 atoms in block 15
Block first atom: 211
Blocpdb> 16 atoms in block 16
Block first atom: 226
Blocpdb> 19 atoms in block 17
Block first atom: 242
Blocpdb> 11 atoms in block 18
Block first atom: 261
Blocpdb> 10 atoms in block 19
Block first atom: 272
Blocpdb> 10 atoms in block 20
Block first atom: 282
Blocpdb> 17 atoms in block 21
Block first atom: 292
Blocpdb> 14 atoms in block 22
Block first atom: 309
Blocpdb> 19 atoms in block 23
Block first atom: 323
Blocpdb> 16 atoms in block 24
Block first atom: 342
Blocpdb> 17 atoms in block 25
Block first atom: 358
Blocpdb> 22 atoms in block 26
Block first atom: 375
Blocpdb> 19 atoms in block 27
Block first atom: 397
Blocpdb> 13 atoms in block 28
Block first atom: 416
Blocpdb> 10 atoms in block 29
Block first atom: 429
Blocpdb> 14 atoms in block 30
Block first atom: 439
Blocpdb> 12 atoms in block 31
Block first atom: 453
Blocpdb> 10 atoms in block 32
Block first atom: 465
Blocpdb> 12 atoms in block 33
Block first atom: 475
Blocpdb> 15 atoms in block 34
Block first atom: 487
Blocpdb> 14 atoms in block 35
Block first atom: 502
Blocpdb> 14 atoms in block 36
Block first atom: 516
Blocpdb> 14 atoms in block 37
Block first atom: 530
Blocpdb> 19 atoms in block 38
Block first atom: 544
Blocpdb> 14 atoms in block 39
Block first atom: 563
Blocpdb> 11 atoms in block 40
Block first atom: 577
Blocpdb> 22 atoms in block 41
Block first atom: 588
Blocpdb> 19 atoms in block 42
Block first atom: 610
Blocpdb> 11 atoms in block 43
Block first atom: 629
Blocpdb> 21 atoms in block 44
Block first atom: 640
Blocpdb> 24 atoms in block 45
Block first atom: 661
Blocpdb> 19 atoms in block 46
Block first atom: 685
Blocpdb> 16 atoms in block 47
Block first atom: 704
Blocpdb> 11 atoms in block 48
Block first atom: 720
Blocpdb> 19 atoms in block 49
Block first atom: 731
Blocpdb> 15 atoms in block 50
Block first atom: 750
Blocpdb> 14 atoms in block 51
Block first atom: 765
Blocpdb> 10 atoms in block 52
Block first atom: 779
Blocpdb> 21 atoms in block 53
Block first atom: 789
Blocpdb> 14 atoms in block 54
Block first atom: 810
Blocpdb> 14 atoms in block 55
Block first atom: 824
Blocpdb> 16 atoms in block 56
Block first atom: 838
Blocpdb> 20 atoms in block 57
Block first atom: 854
Blocpdb> 21 atoms in block 58
Block first atom: 874
Blocpdb> 19 atoms in block 59
Block first atom: 895
Blocpdb> 14 atoms in block 60
Block first atom: 914
Blocpdb> 22 atoms in block 61
Block first atom: 928
Blocpdb> 12 atoms in block 62
Block first atom: 950
Blocpdb> 14 atoms in block 63
Block first atom: 962
Blocpdb> 7 atoms in block 64
Block first atom: 976
Blocpdb> 15 atoms in block 65
Block first atom: 983
Blocpdb> 19 atoms in block 66
Block first atom: 998
Blocpdb> 21 atoms in block 67
Block first atom: 1017
Blocpdb> 14 atoms in block 68
Block first atom: 1038
Blocpdb> 14 atoms in block 69
Block first atom: 1052
Blocpdb> 11 atoms in block 70
Block first atom: 1066
Blocpdb> 16 atoms in block 71
Block first atom: 1077
Blocpdb> 14 atoms in block 72
Block first atom: 1093
Blocpdb> 19 atoms in block 73
Block first atom: 1107
Blocpdb> 12 atoms in block 74
Block first atom: 1126
Blocpdb> 24 atoms in block 75
Block first atom: 1138
Blocpdb> 15 atoms in block 76
Block first atom: 1162
Blocpdb> 15 atoms in block 77
Block first atom: 1177
Blocpdb> 17 atoms in block 78
Block first atom: 1192
Blocpdb> 11 atoms in block 79
Block first atom: 1209
Blocpdb> 11 atoms in block 80
Block first atom: 1220
Blocpdb> 21 atoms in block 81
Block first atom: 1231
Blocpdb> 14 atoms in block 82
Block first atom: 1252
Blocpdb> 19 atoms in block 83
Block first atom: 1266
Blocpdb> 14 atoms in block 84
Block first atom: 1285
Blocpdb> 16 atoms in block 85
Block first atom: 1299
Blocpdb> 15 atoms in block 86
Block first atom: 1315
Blocpdb> 10 atoms in block 87
Block first atom: 1330
Blocpdb> 24 atoms in block 88
Block first atom: 1340
Blocpdb> 13 atoms in block 89
Block first atom: 1364
Blocpdb> 7 atoms in block 90
Block first atom: 1377
Blocpdb> 14 atoms in block 91
Block first atom: 1384
Blocpdb> 7 atoms in block 92
Block first atom: 1398
Blocpdb> 15 atoms in block 93
Block first atom: 1405
Blocpdb> 16 atoms in block 94
Block first atom: 1420
Blocpdb> 14 atoms in block 95
Block first atom: 1436
Blocpdb> 12 atoms in block 96
Block first atom: 1450
Blocpdb> 22 atoms in block 97
Block first atom: 1462
Blocpdb> 14 atoms in block 98
Block first atom: 1484
Blocpdb> 16 atoms in block 99
Block first atom: 1498
Blocpdb> 22 atoms in block 100
Block first atom: 1514
Blocpdb> 17 atoms in block 101
Block first atom: 1536
Blocpdb> 10 atoms in block 102
Block first atom: 1553
Blocpdb> 17 atoms in block 103
Block first atom: 1563
Blocpdb> 16 atoms in block 104
Block first atom: 1580
Blocpdb> 17 atoms in block 105
Block first atom: 1596
Blocpdb> 19 atoms in block 106
Block first atom: 1613
Blocpdb> 24 atoms in block 107
Block first atom: 1632
Blocpdb> 19 atoms in block 108
Block first atom: 1656
Blocpdb> 19 atoms in block 109
Block first atom: 1675
Blocpdb> 12 atoms in block 110
Block first atom: 1694
Blocpdb> 17 atoms in block 111
Block first atom: 1705
Blocpdb> 111 blocks.
Blocpdb> At most, 24 atoms in each of them.
Blocpdb> At least, 7 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> 1129618 matrix lines read.
Prepmat> Matrix order = 5166
Prepmat> Matrix trace = 2487500.0000
Prepmat> Last element read: 5166 5166 414.8266
Prepmat> 6217 lines saved.
Prepmat> 4773 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: 1722
RTB> Total mass = 1722.0000
RTB> Number of atoms found in matrix: 1722
RTB> Number of blocks = 111
RTB> Projection begins.
RTB> Projected matrix is being saved.
RTB> Projected matrix trace = 289092.2860
RTB> 50283 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 = 666
Diagstd> Nb of non-zero elements: 50283
Diagstd> Projected matrix trace = 289092.2860
Openam> file on opening on unit 11:
diagrtb_work.eigenfacs
Diagstd> Diagonalization.
Diagstd> 666 eigenvectors are computed.
Diagstd> 106 of them to be saved.
Diagstd> Sum of eigenvalues = 289092.2860
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 5.9367091 7.0793074 8.8451979 14.0003314
22.4107393 23.3290457 28.5502721 30.1322212 33.1966286
36.6972389 38.7954854 40.5261785 47.2751210 48.7693123
57.7490637 62.0850896 62.5597645 67.0735698 69.2826283
71.7319468 73.1931031 75.3243045 80.4998811 81.9008035
84.0251489 87.4723682 88.9151543 92.0738386 94.3721027
95.5787707 98.2192650 101.2365761 102.9043798 103.7861672
105.0744286 107.0889402 109.9190825 112.1253778 112.5866995
116.2868474 120.2476338 121.9496613 123.1146316 124.0339046
126.9329682 129.4871075 130.5249723 134.5120707 135.5720994
136.3044942 140.6869173 141.3925284 142.6797367 147.4376123
148.5684742 152.2626784 152.5838781 155.2746244 158.5360656
159.6048771 161.8241051 163.9552259 165.6038236 167.1073875
167.7139517 171.9193136 172.8206593 174.2787394 175.0089710
178.1431046 179.1117388 181.3258514 183.8877417 184.2565140
185.0292831 188.0269791 190.1036689 191.1199352 191.3923439
192.4641003 193.1488528 194.7262700 197.1075484 199.5000434
200.2273916 201.3060351 203.3397102 203.8843186 204.2275733
206.4894030 207.7573716 210.4108450 210.8797412 212.7892587
214.0204564 216.1905416 217.2777324 219.1873297 220.6633291
221.2644569
Diagstd> Frequencies (cm-1, if the input matrix is a hessian in CHARMM units):
0.0034310 0.0034317 0.0034328 0.0034340 0.0034344
0.0034350 264.5867953 288.9286888 322.9602387 406.3164810
514.0713160 524.4979169 580.2303029 596.0886511 625.6655897
657.8274245 676.3723968 691.2945083 746.6406051 758.3480878
825.2162165 855.6357788 858.9004551 889.3464806 903.8730914
919.7114414 929.0313304 942.4598233 974.3004426 982.7416478
995.4052467 1015.6187792 1023.9604285 1041.9896497 1054.9140976
1061.6368887 1076.2015676 1092.6070652 1101.5702795 1106.2798884
1113.1246461 1123.7445294 1138.4968350 1149.8660192 1152.2290599
1171.0099320 1190.7855335 1199.1833210 1204.8975332 1209.3875350
1223.4395005 1235.6871919 1240.6294468 1259.4354383 1264.3882198
1267.7988926 1288.0186071 1291.2445772 1297.1088719 1318.5585667
1323.6056485 1339.9605511 1341.3731370 1353.1486978 1367.2858468
1371.8870587 1381.3918432 1390.4581186 1397.4312799 1403.7607825
1406.3061509 1423.8282796 1427.5558532 1433.5653165 1436.5655117
1449.3717384 1453.3067990 1462.2618280 1472.5554926 1474.0312998
1477.1190981 1489.0365720 1497.2369262 1501.2335965 1502.3030909
1506.5035078 1509.1810620 1515.3311566 1524.5683810 1533.7930922
1536.5865422 1540.7198497 1548.4827810 1550.5550592 1551.8597486
1560.4295451 1565.2131985 1575.1769228 1576.9310705 1584.0545418
1588.6305985 1596.6643370 1600.6739986 1607.6925646 1613.0965533
1615.2922460
Diagstd> Normal end.
Rtb_to_modes> Entering in.
Rtb_to_modes> Number of atoms in temporary block-file = 1722
Rtb_to_modes> Number of blocs = 111
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: 9.9828E-10
Rdmodfacs> Eigenvector number: 2
Rdmodfacs> Corresponding eigenvalue: 9.9870E-10
Rdmodfacs> Eigenvector number: 3
Rdmodfacs> Corresponding eigenvalue: 9.9933E-10
Rdmodfacs> Eigenvector number: 4
Rdmodfacs> Corresponding eigenvalue: 1.0000E-09
Rdmodfacs> Eigenvector number: 5
Rdmodfacs> Corresponding eigenvalue: 1.0002E-09
Rdmodfacs> Eigenvector number: 6
Rdmodfacs> Corresponding eigenvalue: 1.0006E-09
Rdmodfacs> Eigenvector number: 7
Rdmodfacs> Corresponding eigenvalue: 5.937
Rdmodfacs> Eigenvector number: 8
Rdmodfacs> Corresponding eigenvalue: 7.079
Rdmodfacs> Eigenvector number: 9
Rdmodfacs> Corresponding eigenvalue: 8.845
Rdmodfacs> Eigenvector number: 10
Rdmodfacs> Corresponding eigenvalue: 14.00
Rdmodfacs> Eigenvector number: 11
Rdmodfacs> Corresponding eigenvalue: 22.41
Rdmodfacs> Eigenvector number: 12
Rdmodfacs> Corresponding eigenvalue: 23.33
Rdmodfacs> Eigenvector number: 13
Rdmodfacs> Corresponding eigenvalue: 28.55
Rdmodfacs> Eigenvector number: 14
Rdmodfacs> Corresponding eigenvalue: 30.13
Rdmodfacs> Eigenvector number: 15
Rdmodfacs> Corresponding eigenvalue: 33.20
Rdmodfacs> Eigenvector number: 16
Rdmodfacs> Corresponding eigenvalue: 36.70
Rdmodfacs> Eigenvector number: 17
Rdmodfacs> Corresponding eigenvalue: 38.80
Rdmodfacs> Eigenvector number: 18
Rdmodfacs> Corresponding eigenvalue: 40.53
Rdmodfacs> Eigenvector number: 19
Rdmodfacs> Corresponding eigenvalue: 47.28
Rdmodfacs> Eigenvector number: 20
Rdmodfacs> Corresponding eigenvalue: 48.77
Rdmodfacs> Eigenvector number: 21
Rdmodfacs> Corresponding eigenvalue: 57.75
Rdmodfacs> Eigenvector number: 22
Rdmodfacs> Corresponding eigenvalue: 62.09
Rdmodfacs> Eigenvector number: 23
Rdmodfacs> Corresponding eigenvalue: 62.56
Rdmodfacs> Eigenvector number: 24
Rdmodfacs> Corresponding eigenvalue: 67.07
Rdmodfacs> Eigenvector number: 25
Rdmodfacs> Corresponding eigenvalue: 69.28
Rdmodfacs> Eigenvector number: 26
Rdmodfacs> Corresponding eigenvalue: 71.73
Rdmodfacs> Eigenvector number: 27
Rdmodfacs> Corresponding eigenvalue: 73.19
Rdmodfacs> Eigenvector number: 28
Rdmodfacs> Corresponding eigenvalue: 75.32
Rdmodfacs> Eigenvector number: 29
Rdmodfacs> Corresponding eigenvalue: 80.50
Rdmodfacs> Eigenvector number: 30
Rdmodfacs> Corresponding eigenvalue: 81.90
Rdmodfacs> Eigenvector number: 31
Rdmodfacs> Corresponding eigenvalue: 84.03
Rdmodfacs> Eigenvector number: 32
Rdmodfacs> Corresponding eigenvalue: 87.47
Rdmodfacs> Eigenvector number: 33
Rdmodfacs> Corresponding eigenvalue: 88.92
Rdmodfacs> Eigenvector number: 34
Rdmodfacs> Corresponding eigenvalue: 92.07
Rdmodfacs> Eigenvector number: 35
Rdmodfacs> Corresponding eigenvalue: 94.37
Rdmodfacs> Eigenvector number: 36
Rdmodfacs> Corresponding eigenvalue: 95.58
Rdmodfacs> Eigenvector number: 37
Rdmodfacs> Corresponding eigenvalue: 98.22
Rdmodfacs> Eigenvector number: 38
Rdmodfacs> Corresponding eigenvalue: 101.2
Rdmodfacs> Eigenvector number: 39
Rdmodfacs> Corresponding eigenvalue: 102.9
Rdmodfacs> Eigenvector number: 40
Rdmodfacs> Corresponding eigenvalue: 103.8
Rdmodfacs> Eigenvector number: 41
Rdmodfacs> Corresponding eigenvalue: 105.1
Rdmodfacs> Eigenvector number: 42
Rdmodfacs> Corresponding eigenvalue: 107.1
Rdmodfacs> Eigenvector number: 43
Rdmodfacs> Corresponding eigenvalue: 109.9
Rdmodfacs> Eigenvector number: 44
Rdmodfacs> Corresponding eigenvalue: 112.1
Rdmodfacs> Eigenvector number: 45
Rdmodfacs> Corresponding eigenvalue: 112.6
Rdmodfacs> Eigenvector number: 46
Rdmodfacs> Corresponding eigenvalue: 116.3
Rdmodfacs> Eigenvector number: 47
Rdmodfacs> Corresponding eigenvalue: 120.2
Rdmodfacs> Eigenvector number: 48
Rdmodfacs> Corresponding eigenvalue: 121.9
Rdmodfacs> Eigenvector number: 49
Rdmodfacs> Corresponding eigenvalue: 123.1
Rdmodfacs> Eigenvector number: 50
Rdmodfacs> Corresponding eigenvalue: 124.0
Rdmodfacs> Eigenvector number: 51
Rdmodfacs> Corresponding eigenvalue: 126.9
Rdmodfacs> Eigenvector number: 52
Rdmodfacs> Corresponding eigenvalue: 129.5
Rdmodfacs> Eigenvector number: 53
Rdmodfacs> Corresponding eigenvalue: 130.5
Rdmodfacs> Eigenvector number: 54
Rdmodfacs> Corresponding eigenvalue: 134.5
Rdmodfacs> Eigenvector number: 55
Rdmodfacs> Corresponding eigenvalue: 135.6
Rdmodfacs> Eigenvector number: 56
Rdmodfacs> Corresponding eigenvalue: 136.3
Rdmodfacs> Eigenvector number: 57
Rdmodfacs> Corresponding eigenvalue: 140.7
Rdmodfacs> Eigenvector number: 58
Rdmodfacs> Corresponding eigenvalue: 141.4
Rdmodfacs> Eigenvector number: 59
Rdmodfacs> Corresponding eigenvalue: 142.7
Rdmodfacs> Eigenvector number: 60
Rdmodfacs> Corresponding eigenvalue: 147.4
Rdmodfacs> Eigenvector number: 61
Rdmodfacs> Corresponding eigenvalue: 148.6
Rdmodfacs> Eigenvector number: 62
Rdmodfacs> Corresponding eigenvalue: 152.3
Rdmodfacs> Eigenvector number: 63
Rdmodfacs> Corresponding eigenvalue: 152.6
Rdmodfacs> Eigenvector number: 64
Rdmodfacs> Corresponding eigenvalue: 155.3
Rdmodfacs> Eigenvector number: 65
Rdmodfacs> Corresponding eigenvalue: 158.5
Rdmodfacs> Eigenvector number: 66
Rdmodfacs> Corresponding eigenvalue: 159.6
Rdmodfacs> Eigenvector number: 67
Rdmodfacs> Corresponding eigenvalue: 161.8
Rdmodfacs> Eigenvector number: 68
Rdmodfacs> Corresponding eigenvalue: 164.0
Rdmodfacs> Eigenvector number: 69
Rdmodfacs> Corresponding eigenvalue: 165.6
Rdmodfacs> Eigenvector number: 70
Rdmodfacs> Corresponding eigenvalue: 167.1
Rdmodfacs> Eigenvector number: 71
Rdmodfacs> Corresponding eigenvalue: 167.7
Rdmodfacs> Eigenvector number: 72
Rdmodfacs> Corresponding eigenvalue: 171.9
Rdmodfacs> Eigenvector number: 73
Rdmodfacs> Corresponding eigenvalue: 172.8
Rdmodfacs> Eigenvector number: 74
Rdmodfacs> Corresponding eigenvalue: 174.3
Rdmodfacs> Eigenvector number: 75
Rdmodfacs> Corresponding eigenvalue: 175.0
Rdmodfacs> Eigenvector number: 76
Rdmodfacs> Corresponding eigenvalue: 178.1
Rdmodfacs> Eigenvector number: 77
Rdmodfacs> Corresponding eigenvalue: 179.1
Rdmodfacs> Eigenvector number: 78
Rdmodfacs> Corresponding eigenvalue: 181.3
Rdmodfacs> Eigenvector number: 79
Rdmodfacs> Corresponding eigenvalue: 183.9
Rdmodfacs> Eigenvector number: 80
Rdmodfacs> Corresponding eigenvalue: 184.3
Rdmodfacs> Eigenvector number: 81
Rdmodfacs> Corresponding eigenvalue: 185.0
Rdmodfacs> Eigenvector number: 82
Rdmodfacs> Corresponding eigenvalue: 188.0
Rdmodfacs> Eigenvector number: 83
Rdmodfacs> Corresponding eigenvalue: 190.1
Rdmodfacs> Eigenvector number: 84
Rdmodfacs> Corresponding eigenvalue: 191.1
Rdmodfacs> Eigenvector number: 85
Rdmodfacs> Corresponding eigenvalue: 191.4
Rdmodfacs> Eigenvector number: 86
Rdmodfacs> Corresponding eigenvalue: 192.5
Rdmodfacs> Eigenvector number: 87
Rdmodfacs> Corresponding eigenvalue: 193.1
Rdmodfacs> Eigenvector number: 88
Rdmodfacs> Corresponding eigenvalue: 194.7
Rdmodfacs> Eigenvector number: 89
Rdmodfacs> Corresponding eigenvalue: 197.1
Rdmodfacs> Eigenvector number: 90
Rdmodfacs> Corresponding eigenvalue: 199.5
Rdmodfacs> Eigenvector number: 91
Rdmodfacs> Corresponding eigenvalue: 200.2
Rdmodfacs> Eigenvector number: 92
Rdmodfacs> Corresponding eigenvalue: 201.3
Rdmodfacs> Eigenvector number: 93
Rdmodfacs> Corresponding eigenvalue: 203.3
Rdmodfacs> Eigenvector number: 94
Rdmodfacs> Corresponding eigenvalue: 203.9
Rdmodfacs> Eigenvector number: 95
Rdmodfacs> Corresponding eigenvalue: 204.2
Rdmodfacs> Eigenvector number: 96
Rdmodfacs> Corresponding eigenvalue: 206.5
Rdmodfacs> Eigenvector number: 97
Rdmodfacs> Corresponding eigenvalue: 207.8
Rdmodfacs> Eigenvector number: 98
Rdmodfacs> Corresponding eigenvalue: 210.4
Rdmodfacs> Eigenvector number: 99
Rdmodfacs> Corresponding eigenvalue: 210.9
Rdmodfacs> Eigenvector number: 100
Rdmodfacs> Corresponding eigenvalue: 212.8
Rdmodfacs> Eigenvector number: 101
Rdmodfacs> Corresponding eigenvalue: 214.0
Rdmodfacs> Eigenvector number: 102
Rdmodfacs> Corresponding eigenvalue: 216.2
Rdmodfacs> Eigenvector number: 103
Rdmodfacs> Corresponding eigenvalue: 217.3
Rdmodfacs> Eigenvector number: 104
Rdmodfacs> Corresponding eigenvalue: 219.2
Rdmodfacs> Eigenvector number: 105
Rdmodfacs> Corresponding eigenvalue: 220.7
Rdmodfacs> Eigenvector number: 106
Rdmodfacs> Corresponding eigenvalue: 221.3
Rtb_to_modes> 106 vectors, with 666 coordinates in vector file.
Norm of eigenvectors in projected coordinates (one expected):
1.00000 0.99998 1.00001 1.00005 0.99999
0.99999 1.00001 0.99998 0.99998 0.99999
1.00002 0.99999 0.99999 1.00005 1.00000
0.99998 1.00001 0.99999 0.99999 1.00000
0.99995 1.00002 0.99997 1.00003 1.00003
0.99998 0.99998 0.99997 0.99999 1.00000
1.00000 1.00000 0.99998 0.99997 0.99999
0.99999 0.99999 0.99998 0.99999 1.00000
1.00000 1.00002 1.00000 1.00000 1.00000
0.99999 1.00001 1.00004 1.00000 1.00005
1.00003 0.99996 1.00000 1.00000 0.99999
1.00002 0.99999 0.99998 1.00001 0.99997
1.00002 1.00001 1.00002 1.00000 1.00001
1.00000 1.00001 1.00003 1.00001 1.00002
1.00001 1.00000 1.00000 1.00000 1.00000
0.99998 0.99999 1.00000 1.00002 0.99997
0.99999 1.00003 1.00003 0.99999 1.00000
1.00004 1.00001 1.00001 0.99997 1.00002
1.00001 1.00003 0.99999 0.99999 0.99999
0.99997 0.99999 1.00000 1.00000 1.00000
1.00000 1.00002 1.00001 0.99995 0.99997
1.00002
Rtb_to_modes> RTB block-file is being read.
Rtb_to_modes> 30996 lines found in RTB file.
Norm of eigenvectors in cartesian coordinates (one expected):
1.00000 0.99998 1.00001 1.00005 0.99999
0.99999 1.00001 0.99998 0.99998 0.99999
1.00002 0.99999 0.99999 1.00005 1.00000
0.99998 1.00001 0.99999 0.99999 1.00000
0.99995 1.00002 0.99997 1.00003 1.00003
0.99998 0.99998 0.99997 0.99999 1.00000
1.00000 1.00000 0.99998 0.99997 0.99999
0.99999 0.99999 0.99998 0.99999 1.00000
1.00000 1.00002 1.00000 1.00000 1.00000
0.99999 1.00001 1.00004 1.00000 1.00005
1.00003 0.99996 1.00000 1.00000 0.99999
1.00002 0.99999 0.99998 1.00001 0.99997
1.00002 1.00001 1.00002 1.00000 1.00001
1.00000 1.00001 1.00003 1.00001 1.00002
1.00001 1.00000 1.00000 1.00000 1.00000
0.99998 0.99999 1.00000 1.00002 0.99997
0.99999 1.00003 1.00003 0.99999 1.00000
1.00004 1.00001 1.00001 0.99997 1.00002
1.00001 1.00003 0.99999 0.99999 0.99999
0.99997 0.99999 1.00000 1.00000 1.00000
1.00000 1.00002 1.00001 0.99995 0.99997
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> 2401140716061035985.eigenfacs
Openam> file on opening on unit 10:
2401140716061035985.eigenfacs
Getnam> Corresponding pdb filename ?
Getnam> 2401140716061035985.atom
Openam> file on opening on unit 11:
2401140716061035985.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 = 111
First residue number = 106
Last residue number = 216
Number of atoms found = 1722
Mean number per residue = 15.5
Rdmodfacs> Old Blzpack file format detected.
Rdmodfacs> Numero du vecteur CERFACS en lecture: 1
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9828E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 2
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9870E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 3
Rdmodfacs> Valeur propre du vecteur en lecture: 9.9933E-10
Rdmodfacs> Numero du vecteur CERFACS en lecture: 4
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0000E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 5
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0002E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 6
Rdmodfacs> Valeur propre du vecteur en lecture: 1.0006E-09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 7
Rdmodfacs> Valeur propre du vecteur en lecture: 5.937
Rdmodfacs> Numero du vecteur CERFACS en lecture: 8
Rdmodfacs> Valeur propre du vecteur en lecture: 7.079
Rdmodfacs> Numero du vecteur CERFACS en lecture: 9
Rdmodfacs> Valeur propre du vecteur en lecture: 8.845
Rdmodfacs> Numero du vecteur CERFACS en lecture: 10
Rdmodfacs> Valeur propre du vecteur en lecture: 14.00
Rdmodfacs> Numero du vecteur CERFACS en lecture: 11
Rdmodfacs> Valeur propre du vecteur en lecture: 22.41
Rdmodfacs> Numero du vecteur CERFACS en lecture: 12
Rdmodfacs> Valeur propre du vecteur en lecture: 23.33
Rdmodfacs> Numero du vecteur CERFACS en lecture: 13
Rdmodfacs> Valeur propre du vecteur en lecture: 28.55
Rdmodfacs> Numero du vecteur CERFACS en lecture: 14
Rdmodfacs> Valeur propre du vecteur en lecture: 30.13
Rdmodfacs> Numero du vecteur CERFACS en lecture: 15
Rdmodfacs> Valeur propre du vecteur en lecture: 33.20
Rdmodfacs> Numero du vecteur CERFACS en lecture: 16
Rdmodfacs> Valeur propre du vecteur en lecture: 36.70
Rdmodfacs> Numero du vecteur CERFACS en lecture: 17
Rdmodfacs> Valeur propre du vecteur en lecture: 38.80
Rdmodfacs> Numero du vecteur CERFACS en lecture: 18
Rdmodfacs> Valeur propre du vecteur en lecture: 40.53
Rdmodfacs> Numero du vecteur CERFACS en lecture: 19
Rdmodfacs> Valeur propre du vecteur en lecture: 47.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 20
Rdmodfacs> Valeur propre du vecteur en lecture: 48.77
Rdmodfacs> Numero du vecteur CERFACS en lecture: 21
Rdmodfacs> Valeur propre du vecteur en lecture: 57.75
Rdmodfacs> Numero du vecteur CERFACS en lecture: 22
Rdmodfacs> Valeur propre du vecteur en lecture: 62.09
Rdmodfacs> Numero du vecteur CERFACS en lecture: 23
Rdmodfacs> Valeur propre du vecteur en lecture: 62.56
Rdmodfacs> Numero du vecteur CERFACS en lecture: 24
Rdmodfacs> Valeur propre du vecteur en lecture: 67.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 25
Rdmodfacs> Valeur propre du vecteur en lecture: 69.28
Rdmodfacs> Numero du vecteur CERFACS en lecture: 26
Rdmodfacs> Valeur propre du vecteur en lecture: 71.73
Rdmodfacs> Numero du vecteur CERFACS en lecture: 27
Rdmodfacs> Valeur propre du vecteur en lecture: 73.19
Rdmodfacs> Numero du vecteur CERFACS en lecture: 28
Rdmodfacs> Valeur propre du vecteur en lecture: 75.32
Rdmodfacs> Numero du vecteur CERFACS en lecture: 29
Rdmodfacs> Valeur propre du vecteur en lecture: 80.50
Rdmodfacs> Numero du vecteur CERFACS en lecture: 30
Rdmodfacs> Valeur propre du vecteur en lecture: 81.90
Rdmodfacs> Numero du vecteur CERFACS en lecture: 31
Rdmodfacs> Valeur propre du vecteur en lecture: 84.03
Rdmodfacs> Numero du vecteur CERFACS en lecture: 32
Rdmodfacs> Valeur propre du vecteur en lecture: 87.47
Rdmodfacs> Numero du vecteur CERFACS en lecture: 33
Rdmodfacs> Valeur propre du vecteur en lecture: 88.92
Rdmodfacs> Numero du vecteur CERFACS en lecture: 34
Rdmodfacs> Valeur propre du vecteur en lecture: 92.07
Rdmodfacs> Numero du vecteur CERFACS en lecture: 35
Rdmodfacs> Valeur propre du vecteur en lecture: 94.37
Rdmodfacs> Numero du vecteur CERFACS en lecture: 36
Rdmodfacs> Valeur propre du vecteur en lecture: 95.58
Rdmodfacs> Numero du vecteur CERFACS en lecture: 37
Rdmodfacs> Valeur propre du vecteur en lecture: 98.22
Rdmodfacs> Numero du vecteur CERFACS en lecture: 38
Rdmodfacs> Valeur propre du vecteur en lecture: 101.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 39
Rdmodfacs> Valeur propre du vecteur en lecture: 102.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 40
Rdmodfacs> Valeur propre du vecteur en lecture: 103.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 41
Rdmodfacs> Valeur propre du vecteur en lecture: 105.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 42
Rdmodfacs> Valeur propre du vecteur en lecture: 107.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 43
Rdmodfacs> Valeur propre du vecteur en lecture: 109.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 44
Rdmodfacs> Valeur propre du vecteur en lecture: 112.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 45
Rdmodfacs> Valeur propre du vecteur en lecture: 112.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 46
Rdmodfacs> Valeur propre du vecteur en lecture: 116.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 47
Rdmodfacs> Valeur propre du vecteur en lecture: 120.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 48
Rdmodfacs> Valeur propre du vecteur en lecture: 121.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 49
Rdmodfacs> Valeur propre du vecteur en lecture: 123.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 50
Rdmodfacs> Valeur propre du vecteur en lecture: 124.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 51
Rdmodfacs> Valeur propre du vecteur en lecture: 126.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 52
Rdmodfacs> Valeur propre du vecteur en lecture: 129.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 53
Rdmodfacs> Valeur propre du vecteur en lecture: 130.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 54
Rdmodfacs> Valeur propre du vecteur en lecture: 134.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 55
Rdmodfacs> Valeur propre du vecteur en lecture: 135.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 56
Rdmodfacs> Valeur propre du vecteur en lecture: 136.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 57
Rdmodfacs> Valeur propre du vecteur en lecture: 140.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 58
Rdmodfacs> Valeur propre du vecteur en lecture: 141.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 59
Rdmodfacs> Valeur propre du vecteur en lecture: 142.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 60
Rdmodfacs> Valeur propre du vecteur en lecture: 147.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 61
Rdmodfacs> Valeur propre du vecteur en lecture: 148.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 62
Rdmodfacs> Valeur propre du vecteur en lecture: 152.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 63
Rdmodfacs> Valeur propre du vecteur en lecture: 152.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 64
Rdmodfacs> Valeur propre du vecteur en lecture: 155.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 65
Rdmodfacs> Valeur propre du vecteur en lecture: 158.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 66
Rdmodfacs> Valeur propre du vecteur en lecture: 159.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 67
Rdmodfacs> Valeur propre du vecteur en lecture: 161.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 68
Rdmodfacs> Valeur propre du vecteur en lecture: 164.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 69
Rdmodfacs> Valeur propre du vecteur en lecture: 165.6
Rdmodfacs> Numero du vecteur CERFACS en lecture: 70
Rdmodfacs> Valeur propre du vecteur en lecture: 167.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 71
Rdmodfacs> Valeur propre du vecteur en lecture: 167.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 72
Rdmodfacs> Valeur propre du vecteur en lecture: 171.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 73
Rdmodfacs> Valeur propre du vecteur en lecture: 172.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 74
Rdmodfacs> Valeur propre du vecteur en lecture: 174.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 75
Rdmodfacs> Valeur propre du vecteur en lecture: 175.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 76
Rdmodfacs> Valeur propre du vecteur en lecture: 178.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 77
Rdmodfacs> Valeur propre du vecteur en lecture: 179.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 78
Rdmodfacs> Valeur propre du vecteur en lecture: 181.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 79
Rdmodfacs> Valeur propre du vecteur en lecture: 183.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 80
Rdmodfacs> Valeur propre du vecteur en lecture: 184.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 81
Rdmodfacs> Valeur propre du vecteur en lecture: 185.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 82
Rdmodfacs> Valeur propre du vecteur en lecture: 188.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 83
Rdmodfacs> Valeur propre du vecteur en lecture: 190.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 84
Rdmodfacs> Valeur propre du vecteur en lecture: 191.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 85
Rdmodfacs> Valeur propre du vecteur en lecture: 191.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 86
Rdmodfacs> Valeur propre du vecteur en lecture: 192.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 87
Rdmodfacs> Valeur propre du vecteur en lecture: 193.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 88
Rdmodfacs> Valeur propre du vecteur en lecture: 194.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 89
Rdmodfacs> Valeur propre du vecteur en lecture: 197.1
Rdmodfacs> Numero du vecteur CERFACS en lecture: 90
Rdmodfacs> Valeur propre du vecteur en lecture: 199.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 91
Rdmodfacs> Valeur propre du vecteur en lecture: 200.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 92
Rdmodfacs> Valeur propre du vecteur en lecture: 201.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 93
Rdmodfacs> Valeur propre du vecteur en lecture: 203.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 94
Rdmodfacs> Valeur propre du vecteur en lecture: 203.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 95
Rdmodfacs> Valeur propre du vecteur en lecture: 204.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 96
Rdmodfacs> Valeur propre du vecteur en lecture: 206.5
Rdmodfacs> Numero du vecteur CERFACS en lecture: 97
Rdmodfacs> Valeur propre du vecteur en lecture: 207.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 98
Rdmodfacs> Valeur propre du vecteur en lecture: 210.4
Rdmodfacs> Numero du vecteur CERFACS en lecture: 99
Rdmodfacs> Valeur propre du vecteur en lecture: 210.9
Rdmodfacs> Numero du vecteur CERFACS en lecture: 100
Rdmodfacs> Valeur propre du vecteur en lecture: 212.8
Rdmodfacs> Numero du vecteur CERFACS en lecture: 101
Rdmodfacs> Valeur propre du vecteur en lecture: 214.0
Rdmodfacs> Numero du vecteur CERFACS en lecture: 102
Rdmodfacs> Valeur propre du vecteur en lecture: 216.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 103
Rdmodfacs> Valeur propre du vecteur en lecture: 217.3
Rdmodfacs> Numero du vecteur CERFACS en lecture: 104
Rdmodfacs> Valeur propre du vecteur en lecture: 219.2
Rdmodfacs> Numero du vecteur CERFACS en lecture: 105
Rdmodfacs> Valeur propre du vecteur en lecture: 220.7
Rdmodfacs> Numero du vecteur CERFACS en lecture: 106
Rdmodfacs> Valeur propre du vecteur en lecture: 221.3
Bfactors> 106 vectors, 5166 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 : 5.937000
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= 0.199 for 111 C-alpha atoms.
Bfactors> = 0.010 +/- 0.01
Bfactors> = 70.542 +/- 11.72
Bfactors> Shiftng-fct= 70.533
Bfactors> Scaling-fct= 1220.344
Bfactors> Predicted, Scaled and Experimental B-factors are saved.
Bfactors> Normal end.
check_modes
getting mode 7
running: ../../bin/get_modes.sh 2401140716061035985 7 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 7
calculating perturbed structure for DQ=-100
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=0
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=100
2401140716061035985.eigenfacs
2401140716061035985.atom
making animated gifs
11 models are in 2401140716061035985.7.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 2401140716061035985.7.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 2401140716061035985.7.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 2401140716061035985 8 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 8
calculating perturbed structure for DQ=-100
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=0
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=100
2401140716061035985.eigenfacs
2401140716061035985.atom
making animated gifs
11 models are in 2401140716061035985.8.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 2401140716061035985.8.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 2401140716061035985.8.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 2401140716061035985 9 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 9
calculating perturbed structure for DQ=-100
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=0
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=100
2401140716061035985.eigenfacs
2401140716061035985.atom
making animated gifs
11 models are in 2401140716061035985.9.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 2401140716061035985.9.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 2401140716061035985.9.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 2401140716061035985 10 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 10
calculating perturbed structure for DQ=-100
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=0
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=100
2401140716061035985.eigenfacs
2401140716061035985.atom
making animated gifs
11 models are in 2401140716061035985.10.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 2401140716061035985.10.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 2401140716061035985.10.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 2401140716061035985 11 -100 100 20 on 0
normal mode computation
generate a series of perturbations for mode 11
calculating perturbed structure for DQ=-100
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=-20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=0
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=20
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=40
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=60
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=80
2401140716061035985.eigenfacs
2401140716061035985.atom
calculating perturbed structure for DQ=100
2401140716061035985.eigenfacs
2401140716061035985.atom
making animated gifs
11 models are in 2401140716061035985.11.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 2401140716061035985.11.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 2401140716061035985.11.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
2401140716061035985.10.pdb
2401140716061035985.11.pdb
2401140716061035985.7.pdb
2401140716061035985.8.pdb
2401140716061035985.9.pdb
STDERR:
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
real 0m5.796s
user 0m5.687s
sys 0m0.036s
../../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: 2401140716061035985.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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