[gmx-users] strange cumulative number using g_rdf
Andre Farias de Moura
andre at qt.dq.ufscar.br
Mon Aug 22 19:32:14 CEST 2005
Hi,
I'm getting some bizarre cumulative number functions using g_rdf,
one or two sharp steps appear at large distances, although there
is nothing wrong with the radial distribution functions. I'm
sending the results I just got for the distribution of water Ow
atoms. the system is a cubic box containing micelles, urea and
water. it also happens in a system with micelles+water and, as far
as I can figure out, only those function involving water oxygen
atoms give these weird results.
any clues?
thanks in advance,
Andre'
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
Dr. Andre' Farias de Moura
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
Laboratorio de Quimica Teorica
Universidade Federal de Sao Carlos
Sao Carlos - SP - Brasil
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
Endereco Atual
Grupo de Quimica Quantica
Instituto de Quimica de Sao Carlos
Universidade de Sao Paulo
Sao Carlos - SP - Brasil
Telefone: 55-16-3373-8055
e-mail: moura at iqsc.usp.br
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
-------------- next part --------------
# This file was created by g_rdf
# which is part of G R O M A C S:
# GROtesk MACabre and Sinister
# All this happened at: Mon Aug 22 17:07:22 2005
#
@ title "Radial Distribution"
@ xaxis label "r"
@ yaxis label ""
@TYPE xy
@ subtitle "OW-OW"
0.005 0
0.015 0
0.025 0
0.035 0
0.045 0
0.055 0
0.065 0
0.075 0
0.085 0
0.095 0
0.105 0
0.115 0
0.125 0
0.135 0
0.145 0
0.155 0
0.165 0
0.175 0
0.185 0
0.195 0
0.205 0
0.215 0
0.225 0
0.235 6.13855e-05
0.245 0.0395907
0.255 0.81773
0.265 2.83704
0.275 3.58187
0.285 2.75306
0.295 1.84098
0.305 1.33804
0.315 1.13078
0.325 1.06509
0.335 1.04836
0.345 1.05791
0.355 1.06599
0.365 1.08107
0.375 1.09367
0.385 1.10908
0.395 1.12109
0.405 1.133
0.415 1.14188
0.425 1.14603
0.435 1.14685
0.445 1.13977
0.455 1.13712
0.465 1.13002
0.475 1.12021
0.485 1.10688
0.495 1.08925
0.505 1.06907
0.515 1.05406
0.525 1.04081
0.535 1.02506
0.545 1.01332
0.555 1.00071
0.565 1.00095
0.575 1.00689
0.585 1.02081
0.595 1.03706
0.605 1.05333
0.615 1.06984
0.625 1.08151
0.635 1.09121
0.645 1.09873
0.655 1.10294
0.665 1.10445
0.675 1.10243
0.685 1.10017
0.695 1.09464
0.705 1.0886
0.715 1.08031
0.725 1.07301
0.735 1.0652
0.745 1.05694
0.755 1.05092
0.765 1.04551
0.775 1.04092
0.785 1.03879
0.795 1.03586
0.805 1.0337
0.815 1.03471
0.825 1.03411
0.835 1.03583
0.845 1.03609
0.855 1.03775
0.865 1.03689
0.875 1.03751
0.885 1.0363
0.895 1.03707
0.905 1.03605
0.915 1.03395
0.925 1.03259
0.935 1.03211
0.945 1.03196
0.955 1.02878
0.965 1.02837
0.975 1.02704
0.985 1.02574
0.995 1.02598
1.005 1.02637
1.015 1.02459
1.025 1.02473
1.035 1.02453
1.045 1.02283
1.055 1.02322
1.065 1.02282
1.075 1.0225
1.085 1.02251
1.095 1.02148
1.105 1.01929
1.115 1.0191
1.125 1.01821
1.135 1.01636
1.145 1.01498
1.155 1.01571
1.165 1.01362
1.175 1.01253
1.185 1.01125
1.195 1.01116
1.205 1.01112
1.215 1.01062
1.225 1.00961
1.235 1.00897
1.245 1.00881
1.255 1.00792
1.265 1.00813
1.275 1.00736
1.285 1.00624
1.295 1.00611
1.305 1.00552
1.315 1.00525
1.325 1.00489
1.335 1.00463
1.345 1.00379
1.355 1.00351
1.365 1.00333
1.375 1.00258
1.385 1.00217
1.395 1.00202
1.405 1.0009
1.415 1.00067
1.425 1.00017
1.435 0.999611
1.445 0.999324
1.455 0.999079
1.465 0.999114
1.475 0.998872
1.485 0.998668
1.495 0.997609
1.505 0.997971
1.515 0.997144
1.525 0.996897
1.535 0.997186
1.545 0.996773
1.555 0.996327
1.565 0.995958
1.575 0.995394
1.585 0.995054
1.595 0.995221
1.605 0.995055
1.615 0.994982
1.625 0.994922
1.635 0.994308
1.645 0.994171
1.655 0.993587
1.665 0.994321
1.675 0.993351
1.685 0.993609
1.695 0.99366
1.705 0.99323
1.715 0.993027
1.725 0.993108
1.735 0.992453
1.745 0.992795
1.755 0.992458
1.765 0.992523
1.775 0.9923
1.785 0.992581
1.795 0.992424
1.805 0.992171
1.815 0.992054
1.825 0.992239
1.835 0.992302
1.845 0.992206
1.855 0.991787
1.865 0.992291
1.875 0.992087
1.885 0.992161
1.895 0.991969
1.905 0.991915
1.915 0.991864
1.925 0.991939
1.935 0.992567
1.945 0.99237
1.955 0.992273
1.965 0.992369
1.975 0.992215
1.985 0.992953
1.995 0.992033
2.005 0.992294
2.015 0.993015
2.025 0.992581
2.035 0.992439
2.045 0.992464
2.055 0.992589
2.065 0.992636
2.075 0.99324
2.085 0.99276
2.095 0.992716
2.105 0.992962
2.115 0.993563
2.125 0.993421
2.135 0.993071
2.145 0.99342
2.155 0.992963
2.165 0.993783
2.175 0.993851
2.185 0.993513
2.195 0.994
2.205 0.994582
2.215 0.99417
2.225 0.994638
2.235 0.994489
2.245 0.994409
2.255 0.99445
2.265 0.994395
2.275 0.994706
2.285 0.99474
2.295 0.994769
2.305 0.994979
2.315 0.995288
2.325 0.995597
2.335 0.995453
2.345 0.995172
2.355 0.995654
2.365 0.995387
2.375 0.995746
2.385 0.99569
2.395 0.995786
2.405 0.995507
2.415 0.996322
2.425 0.996214
2.435 0.9966
2.445 0.996396
2.455 0.996566
2.465 0.996293
2.475 0.996867
2.485 0.996417
2.495 0.996935
-------------- next part --------------
# This file was created by g_rdf
# which is part of G R O M A C S:
# GROtesk MACabre and Sinister
# All this happened at: Mon Aug 22 17:07:22 2005
#
@ title "Cumulative Number RDF"
@ xaxis label "r"
@ yaxis label "number"
@TYPE xy
@ subtitle "OW-OW"
0 0
0.01 0
0.02 0
0.03 0
0.04 0
0.05 0
0.06 0
0.07 0
0.08 0
0.09 0
0.1 0
0.11 0
0.12 0
0.13 0
0.14 0
0.15 0
0.16 0
0.17 0
0.18 0
0.19 0
0.2 0
0.21 0
0.22 0
0.23 0
0.24 1.00909e-05
0.25 0.00708383
0.26 0.165358
0.27 0.758382
0.28 1.56466
0.29 2.23026
0.3 2.70713
0.31 3.07762
0.32 3.41158
0.33 3.74643
0.34 4.09661
0.35 4.4714
0.36 4.87125
0.37 5.29993
0.38 5.75769
0.39 6.24699
0.4 6.76761
0.41 7.32073
0.42 7.90606
0.43 8.52218
0.44 9.16808
0.45 9.83985
0.46 10.5405
0.47 11.2677
0.48 12.02
0.49 12.7949
0.5 13.5893
0.51 14.4008
0.52 15.2328
0.53 16.0866
0.54 16.9599
0.55 17.8557
0.56 18.7731
0.57 19.7241
0.58 20.7149
0.59 21.7547
0.6 22.8474
0.61 23.9949
0.62 25.1992
0.63 26.4566
0.64 27.7662
0.65 29.1266
0.66 30.5349
0.67 31.9886
0.68 33.4836
0.69 35.02
0.7 36.5937
0.71 38.204
0.72 39.8477
0.73 41.5263
0.74 43.239
0.75 44.985
0.76 46.7679
0.77 48.5889
0.78 50.4497
0.79 52.3549
0.8 54.3034
0.81 56.2971
0.82 58.3426
0.83 60.4374
0.84 62.5869
0.85 64.7887
0.86 67.0465
0.87 69.3556
0.88 71.7197
0.89 74.1354
0.9 76.6078
0.91 79.1333
0.92 81.7097
0.93 84.3392
0.94 87.0247
0.95 89.7675
0.96 92.56
0.97 95.4102
0.98 98.316
0.99 101.278
1 104.301
1.01 107.386
1.02 110.528
1.03 113.732
1.04 116.999
1.05 120.323
1.06 123.712
1.07 127.165
1.08 130.682
1.09 134.265
1.1 137.91
1.11 141.614
1.12 145.385
1.13 149.22
1.14 153.117
1.15 157.077
1.16 161.11
1.17 165.204
1.18 169.365
1.19 173.591
1.2 177.889
1.21 182.259
1.22 186.699
1.23 191.208
1.24 195.788
1.25 200.442
1.26 205.167
1.27 209.968
1.28 214.842
1.29 219.787
1.3 224.809
1.31 229.905
1.32 235.079
1.33 240.329
1.34 245.658
1.35 251.063
1.36 256.546
1.37 262.11
1.38 267.752
1.39 273.473
1.4 279.277
1.41 285.157
1.42 291.12
1.43 297.165
1.44 303.291
1.45 309.501
1.46 315.796
1.47 322.178
1.48 328.646
1.49 335.201
1.5 341.837
1.51 348.564
1.52 355.376
1.53 362.276
1.54 369.269
1.55 376.35
1.56 383.52
1.57 390.78
1.58 398.129
1.59 405.569
1.6 413.104
1.61 420.733
1.62 428.457
1.63 436.276
1.64 444.187
1.65 452.194
1.66 460.293
1.67 468.497
1.68 476.792
1.69 485.188
1.7 493.685
1.71 502.278
1.72 510.971
1.73 519.766
1.74 528.657
1.75 537.655
1.76 546.752
1.77 555.955
1.78 565.259
1.79 574.672
1.8 584.189
1.81 593.809
1.82 603.536
1.83 613.372
1.84 623.316
1.85 633.368
1.86 643.525
1.87 653.797
1.88 664.178
1.89 674.67
1.9 685.272
1.91 695.985
1.92 706.811
1.93 717.751
1.94 728.812
1.95 739.985
1.96 751.272
1.97 762.676
1.98 774.195
1.99 785.839
2 797.59
2.01 809.463
2.02 821.462
2.03 833.576
2.04 845.808
2.05 858.161
2.06 870.636
2.07 883.234
2.08 895.962
2.09 908.807
2.1 921.774
2.11 934.869
2.12 948.097
2.13 961.448
2.14 974.92
2.15 988.523
2.16 1002.25
2.17 1016.11
2.18 1030.1
2.19 1044.22
2.2 1058.47
2.21 1072.87
2.22 1087.38
2.23 1102.04
2.24 1116.82
2.25 1131.74
2.26 1146.79
2.27 1161.97
2.28 1177.3
2.29 1192.75
2.3 1208.35
2.31 1224.08
2.32 1239.95
2.33 1255.97
2.34 1272.13
2.35 1288.41
2.36 1304.85
2.37 1321.42
2.38 1338.13
2.39 1354.99
2.4 1371.99
2.41 1389.13
2.42 1406.42
2.43 1423.86
2.44 1441.44
2.45 14.4988
2.46 32.3748
2.47 50.392
2.48 68.566
2.49 86.8789
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