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englebip/box.gro

Created November 16, 2012 08:00
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Topology Argon + Neon
Raw
box.gro
Argon + Neon box
20
1Ar Ar 1 0.200 0.000 0.200
2Ar Ar 2 0.200 0.000 0.600
3Ar Ar 3 0.200 0.000 1.000
4Ar Ar 4 0.200 0.000 1.400
5Ar Ar 5 0.200 0.000 1.800
6Ar Ar 6 0.200 0.000 2.200
7Ar Ar 7 0.200 0.000 2.600
8Ar Ar 8 0.200 0.000 3.000
9Ar Ar 9 0.200 0.000 3.400
10Ar Ar 10 0.200 0.000 3.800
11Ne Ne 11 0.200 0.000 4.200
12Ne Ne 12 0.200 0.000 4.600
13Ne Ne 13 0.200 0.200 0.000
14Ne Ne 14 0.200 0.200 0.400
15Ne Ne 15 0.200 0.200 0.800
16Ne Ne 16 0.200 0.200 1.200
17Ne Ne 17 0.200 0.200 1.600
18Ne Ne 18 0.200 0.200 2.000
19Ne Ne 19 0.200 0.200 2.400
20Ne Ne 20 0.200 0.200 2.800
5.00000 5.00000 5.00000
Raw
nvt.mdp
;
; NVT equilibration
;
; Run parameters
integrator = md ; leap-frog integrator
nsteps = 50000000 ; 100 ns
dt = 0.002 ; 2 fs
; Output control
nstxout = 500 ; save coordinates every 1 ps
nstenergy = 500 ; save energies every 1 ps
nstlog = 500 ; update log file every 1 ps
; Bond parameters
continuation = no
; Neighborsearching
ns_type = grid ; search neighboring grid cels
nstlist = 5 ; 10 fs
rlist = 1.4 ; short-range neighborlist cutoff (in nm)
rcoulomb = 1.4 ; short-range electrostatic cutoff (in nm)
rvdw = 1.4 ; short-range van der Waals cutoff (in nm)
; Electrostatics
coulombtype = Cut-off
; Temperature coupling is on
tcoupl = V-rescale ; modified Berendsen thermostat
tau_t = 0.1 ; time constant, in ps
tc_grps = System ;
ref_t = 300 ;
; Pressure coupling is off
pcoupl = no ; no pressure coupling in NVT
; Periodic boundary conditions
pbc = xyz ; 3-D PBC
; Dispersion correction
DispCorr = EnerPres ; account for cut-off vdW scheme
; Velocity generation
gen_vel = yes ; assign velocities from Maxwell distribution
gen_temp = 300 ; temperature for Maxwell distribution
gen_seed = -1 ; generate a random seed
Raw
rdf_ar-ar.xvg
# This file was created Thu Nov 15 00:24:36 2012
# by the following command:
# g_rdf -f nvt.trr -s nvt.tpr -o rdf_ar-ar
#
# g_rdf is part of G R O M A C S:
#
# Good ROcking Metal Altar for Chronical Sinners
#
@ title "Radial distribution"
@ xaxis label "r"
@ yaxis label ""
@TYPE xy
@ subtitle "Ar - Ar"
0 0
0.002 0
0.004 0
0.006 0
0.008 0
0.01 0
0.012 0
0.014 0
0.016 0
0.018 0
0.02 0
0.022 0
0.024 0
0.026 0
0.028 0
0.03 0
0.032 0
0.034 0
0.036 0
0.038 0
0.04 0
0.042 0
0.044 0
0.046 0
0.048 0
0.05 0
0.052 0
0.054 0
0.056 0
0.058 0
0.06 0
0.062 0
0.064 0
0.066 0
0.068 0
0.07 0
0.072 0
0.074 0
0.076 0
0.078 0
0.08 0
0.082 0
0.084 0
0.086 0
0.088 0
0.09 0
0.092 0
0.094 0
0.096 0
0.098 0
0.1 0
0.102 0
0.104 0
0.106 0
0.108 0
0.11 0
0.112 0
0.114 0
0.116 0
0.118 0
0.12 0
0.122 0
0.124 0
0.126 0
0.128 0
0.13 0
0.132 0
0.134 0
0.136 0
0.138 0
0.14 0
0.142 0
0.144 0
0.146 0
0.148 0
0.15 0
0.152 0
0.154 0
0.156 0
0.158 0
0.16 0
0.162 0
0.164 0
0.166 0
0.168 0
0.17 0
0.172 0
0.174 0
0.176 0
0.178 0
0.18 0
0.182 0
0.184 0
0.186 0
0.188 0
0.19 0
0.192 0
0.194 0
0.196 0
0.198 0
0.2 0
0.202 0
0.204 0
0.206 0
0.208 0
0.21 0
0.212 0
0.214 0
0.216 0
0.218 0
0.22 0
0.222 0
0.224 0
0.226 0
0.228 0
0.23 0
0.232 0
0.234 0
0.236 0
0.238 0
0.24 0
0.242 0
0.244 0
0.246 0
0.248 0
0.25 0
0.252 0
0.254 0
0.256 0
0.258 0
0.26 0
0.262 0
0.264 0
0.266 0
0.268 0
0.27 0
0.272 0
0.274 0
0.276 0
0.278 0
0.28 0
0.282 0
0.284 0
0.286 0
0.288 0
0.29 0
0.292 0
0.294 0
0.296 0
0.298 0.0112059
0.3 0.0221141
0.302 0.0218225
0.304 0.0646079
0.306 0.0425108
0.308 0.0944109
0.31 0.103552
0.312 0.184011
0.314 0.121116
0.316 0.308942
0.318 0.285381
0.32 0.320697
0.322 0.383911
0.324 0.417103
0.326 0.53373
0.328 0.59199
0.33 0.557421
0.332 0.722275
0.334 0.776081
0.336 0.705168
0.338 0.827509
0.34 0.852236
0.342 1.0635
0.344 0.849349
0.346 0.872819
0.348 1.03537
0.35 1.08043
0.352 1.06818
0.354 1.11174
0.356 1.1621
0.358 1.34327
0.36 1.31302
0.362 1.24542
0.364 1.29935
0.366 1.24804
0.368 1.28595
0.37 1.20666
0.372 1.23687
0.374 1.43711
0.376 1.26702
0.378 1.30935
0.38 1.40587
0.382 1.28207
0.384 1.27551
0.386 1.2022
0.388 1.32205
0.39 1.32816
0.392 1.29523
0.394 1.18594
0.396 1.29456
0.398 1.10568
0.4 1.33099
0.402 1.18846
0.404 1.31696
0.406 1.14707
0.408 1.18366
0.41 1.19582
0.412 1.16665
0.414 1.20766
0.416 1.23057
0.418 1.23592
0.42 1.17905
0.422 1.13438
0.424 1.17904
0.426 1.2009
0.428 1.206
0.43 1.1356
0.432 1.14112
0.434 1.06194
0.436 1.10982
0.438 1.14638
0.44 1.11027
0.442 1.03403
0.444 1.08027
0.446 1.13563
0.448 1.0809
0.45 1.02216
0.452 1.12518
0.454 1.17322
0.456 1.10552
0.458 1.04369
0.46 1.09578
0.462 0.988404
0.464 1.15092
0.466 1.04026
0.468 1.03592
0.47 1.13974
0.472 1.07651
0.474 1.10287
0.476 1.0541
0.478 1.18466
0.48 1.04092
0.482 0.899527
0.484 0.977053
0.486 1.03644
0.488 1.15333
0.49 1.0113
0.492 0.974322
0.494 1.06839
0.496 1.03148
0.498 0.999133
0.5 1.03891
0.502 0.931953
0.504 0.948072
0.506 1.1077
0.508 1.02961
0.51 0.97561
0.512 1.0933
0.514 0.964252
0.516 0.882063
0.518 0.927163
0.52 1.0452
0.522 1.00069
0.524 0.953168
0.526 1.05387
0.528 1.01374
0.53 0.963622
0.532 1.00558
0.534 0.998102
0.536 1.00798
0.538 1.02453
0.54 0.979451
0.542 0.897684
0.544 1.02563
0.546 0.954678
0.548 0.937808
0.55 0.931
0.552 0.999354
0.554 0.972726
0.556 0.949616
0.558 0.981206
0.56 0.917061
0.562 0.87591
0.564 0.979216
0.566 0.872869
0.568 0.879093
0.57 0.980113
0.572 0.994591
0.574 0.875895
0.576 0.896842
0.578 0.965082
0.58 0.970301
0.582 0.943084
0.584 0.986201
0.586 0.96792
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0.59 0.969137
0.592 0.914302
0.594 0.894073
0.596 0.944123
0.598 0.940569
0.6 0.914985
0.602 0.939095
0.604 0.891993
0.606 1.027
0.608 0.950289
0.61 0.970813
0.612 0.964451
0.614 0.958208
0.616 1.00441
0.618 0.878097
0.62 0.903485
0.622 0.897697
0.624 0.922637
0.626 0.898931
0.628 0.830172
0.63 0.975319
0.632 0.929317
0.634 0.901147
0.636 0.846321
0.638 0.948565
0.64 0.809041
0.642 0.97061
0.644 0.88539
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0.648 0.888709
0.65 0.906825
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0.654 0.879476
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0.658 0.951533
0.66 0.872708
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0.664 0.934438
0.666 0.9333
0.668 0.941125
0.67 0.951044
0.672 0.985016
0.674 0.874065
0.676 0.877577
0.678 0.922234
0.68 1.00072
0.682 0.885772
0.684 0.867802
0.686 0.970639
0.688 0.914531
0.69 0.930121
0.692 0.858277
0.694 0.902894
0.696 0.905966
0.698 0.931382
0.7 0.968757
0.702 0.811785
0.704 0.935657
0.706 0.954344
0.708 0.925121
0.71 0.965337
0.712 0.9069
0.714 0.94479
0.716 0.879351
0.718 0.886014
0.72 0.931037
0.722 0.910581
0.724 0.842937
0.726 0.857152
0.728 0.859991
0.73 0.888897
0.732 0.884018
0.734 0.894009
0.736 0.87811
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0.74 0.917714
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0.75 0.879247
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0.76 0.956215
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0.766 0.888719
0.768 0.892503
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0.79 0.94716
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0.83 0.946182
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0.938 0.907087
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0.992 0.893953
0.994 0.916535
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1 0.914536
1.002 0.870268
1.004 0.830252
1.006 0.901649
1.008 0.857974
1.01 0.868232
1.012 0.908533
1.014 0.949414
1.016 0.899474
1.018 0.911298
1.02 0.869464
1.022 0.925141
1.024 0.924322
1.026 0.912265
1.028 0.889878
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1.032 0.91757
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1.04 0.980805
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1.05 0.915268
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1.066 0.900251
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1.072 0.888471
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1.078 0.8555
1.08 0.929053
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1.084 0.880761
1.086 0.896951
1.088 0.84315
1.09 0.896226
1.092 0.939695
1.094 0.9005
1.096 0.896386
1.098 0.94342
1.1 0.916196
1.102 0.928445
1.104 0.931609
1.106 0.923376
1.108 0.94997
1.11 0.880375
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1.114 0.894124
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1.12 0.882976
1.122 0.88774
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1.128 0.840774
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1.156 0.88544
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1.162 0.908686
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1.166 0.900327
1.168 0.843254
1.17 0.920359
1.172 0.884543
1.174 0.89026
1.176 0.910258
1.178 0.885657
1.18 0.834007
1.182 0.916006
1.184 0.942722
1.186 0.906999
1.188 0.892669
1.19 0.882592
1.192 0.894389
1.194 0.879535
1.196 0.929469
1.198 0.896545
1.2 0.897655
1.202 0.932615
1.204 0.911654
1.206 0.894276
1.208 0.908313
1.21 0.906718
1.212 0.949122
1.214 0.898064
1.216 0.891738
1.218 0.902847
1.22 0.906621
1.222 0.886345
1.224 0.904694
1.226 0.957302
1.228 0.932477
1.23 0.886023
1.232 0.904135
1.234 0.915584
1.236 0.905394
1.238 0.935001
1.24 0.873083
1.242 0.898032
1.244 0.864902
1.246 0.88837
1.248 0.905363
1.25 0.892929
1.252 0.878035
1.254 0.945394
1.256 0.887578
1.258 0.902354
1.26 0.921446
1.262 0.894157
1.264 0.892515
1.266 0.879192
1.268 0.903644
1.27 0.900817
1.272 0.937965
1.274 0.907372
1.276 0.883188
1.278 0.902983
1.28 0.892871
1.282 0.847038
1.284 0.878268
1.286 0.882748
1.288 0.912394
1.29 0.954437
1.292 0.901326
1.294 0.928347
1.296 0.924267
1.298 0.894266
1.3 0.878521
1.302 0.898153
1.304 0.876114
1.306 0.88451
1.308 0.909723
1.31 0.946896
1.312 0.854469
1.314 0.902022
1.316 0.86882
1.318 0.89769
1.32 0.901767
1.322 0.919034
1.324 0.875394
1.326 0.904425
1.328 0.915768
1.33 0.901825
1.332 0.878352
1.334 0.931652
1.336 0.884832
1.338 0.952148
1.34 0.876215
1.342 0.866429
1.344 0.934362
1.346 0.933741
1.348 0.929368
1.35 0.927167
1.352 0.940222
1.354 0.868502
1.356 0.911344
1.358 0.909277
1.36 0.866776
1.362 0.869588
1.364 0.887912
1.366 0.885791
1.368 0.903466
1.37 0.935299
1.372 0.935209
1.374 0.887624
1.376 0.865125
1.378 0.897225
1.38 0.888867
1.382 0.920156
1.384 0.887829
1.386 0.90606
1.388 0.888457
1.39 0.928145
1.392 0.897226
1.394 0.915611
1.396 0.914047
1.398 0.931806
1.4 0.908844
1.402 0.91124
1.404 0.913258
1.406 0.920731
1.408 0.878467
1.41 0.930529
1.412 0.866946
1.414 0.878995
1.416 0.932087
1.418 0.899771
1.42 0.878427
1.422 0.899151
1.424 0.899064
1.426 0.921996
1.428 0.882821
1.43 0.910469
1.432 0.874507
1.434 0.900606
1.436 0.905342
1.438 0.900411
1.44 0.932906
1.442 0.918883
1.444 0.882933
1.446 0.924284
1.448 0.910743
1.45 0.91967
1.452 0.873695
1.454 0.908953
1.456 0.874543
1.458 0.908605
1.46 0.951447
1.462 0.914394
1.464 0.908666
1.466 0.913061
1.468 0.92541
1.47 0.929799
1.472 0.867126
1.474 0.916963
1.476 0.881552
1.478 0.869658
1.48 0.912286
1.482 0.908468
1.484 0.873927
1.486 0.914335
1.488 0.933527
1.49 0.910835
1.492 0.906162
1.494 0.907694
1.496 0.939118
1.498 0.855897
1.5 0.922171
1.502 0.892813
1.504 0.918101
1.506 0.907822
1.508 0.891848
1.51 0.904327
1.512 0.921468
1.514 0.909103
1.516 0.873375
1.518 0.891357
1.52 0.884722
1.522 0.896077
1.524 0.922072
1.526 0.944424
1.528 0.925771
1.53 0.928031
1.532 0.928509
1.534 0.879216
1.536 0.900968
1.538 0.899047
1.54 0.905051
1.542 0.874295
1.544 0.894568
1.546 0.908505
1.548 0.921941
1.55 0.924465
1.552 0.896121
1.554 0.927603
1.556 0.888638
1.558 0.88144
1.56 0.940466
1.562 0.86347
1.564 0.884463
1.566 0.891524
1.568 0.938591
1.57 0.928175
1.572 0.905272
1.574 0.873648
1.576 0.907491
1.578 0.915531
1.58 0.925634
1.582 0.882348
1.584 0.920165
1.586 0.877058
1.588 0.873683
1.59 0.90578
1.592 0.903867
1.594 0.913349
1.596 0.88408
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2.472 0.919013
Raw
rdf_ne-ar.xvg
# This file was created Thu Nov 15 00:24:29 2012
# by the following command:
# g_rdf -f nvt.trr -s nvt.tpr -o rdf_ne-ar
#
# g_rdf is part of G R O M A C S:
#
# Great Red Owns Many ACres of Sand
#
@ title "Radial distribution"
@ xaxis label "r"
@ yaxis label ""
@TYPE xy
@ subtitle "Ne - Ar"
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0.892 1.01743
0.894 0.95439
0.896 1.01894
0.898 1.00326
0.9 1.00682
0.902 0.983376
0.904 1.0095
0.906 1.0026
0.908 0.984927
0.91 1.01363
0.912 1.00504
0.914 0.986337
0.916 0.99565
0.918 1.0067
0.92 1.02521
0.922 1.01145
0.924 0.987222
0.926 1.01085
0.928 0.944095
0.93 0.990629
0.932 1.00475
0.934 1.02722
0.936 0.999018
0.938 1.02698
0.94 0.979835
0.942 0.995862
0.944 1.02512
0.946 1.01026
0.948 1.02811
0.95 1.00342
0.952 1.01565
0.954 0.998843
0.956 0.992507
0.958 0.983442
0.96 0.989652
0.962 1.03443
0.964 1.01786
0.966 0.992287
0.968 1.05195
0.97 1.0333
0.972 1.01591
0.974 1.01857
0.976 1.02064
0.978 0.973318
0.98 1.00818
0.982 0.995327
0.984 1.02312
0.986 1.00877
0.988 1.02406
0.99 0.984363
0.992 0.984967
0.994 1.00063
0.996 0.996635
0.998 1.00262
1 0.999621
1.002 0.975334
1.004 0.976854
1.006 1.03242
1.008 1.00146
1.01 1.03749
1.012 1.02271
1.014 0.992965
1.016 0.977563
1.018 1.01165
1.02 1.02681
1.022 1.02947
1.024 1.01258
1.026 0.990257
1.028 1.01277
1.03 0.998066
1.032 1.0353
1.034 1.00937
1.036 1.01158
1.038 0.982261
1.04 1.03187
1.042 0.997146
1.044 1.03264
1.046 0.976856
1.048 1.02341
1.05 1.03351
1.052 1.0057
1.054 0.98583
1.056 0.996368
1.058 1.01705
1.06 1.00385
1.062 1.02486
1.064 0.987153
1.066 1.00578
1.068 1.03867
1.07 0.984754
1.072 0.970737
1.074 1.01891
1.076 1.00737
1.078 0.988236
1.08 1.0037
1.082 0.980523
1.084 0.99509
1.086 1.01086
1.088 1.05163
1.09 1.00176
1.092 0.978918
1.094 1.02938
1.096 0.983787
1.098 1.00326
1.1 1.02352
1.102 0.983348
1.104 1.00877
1.106 1.01165
1.108 1.00874
1.11 1.00314
1.112 0.99753
1.114 1.00679
1.116 0.999116
1.118 1.01751
1.12 0.990869
1.122 1.00513
1.124 1.01769
1.126 1.02149
1.128 1.00384
1.13 0.978473
1.132 1.02046
1.134 0.952184
1.136 1.03216
1.138 1.01664
1.14 1.01038
1.142 1.00533
1.144 0.989591
1.146 0.993023
1.148 1.01826
1.15 1.00494
1.152 0.984576
1.154 1.02033
1.156 1.00496
1.158 0.997398
1.16 1.00691
1.162 1.04171
1.164 0.987147
1.166 1.0039
1.168 0.967992
1.17 0.989785
1.172 0.991398
1.174 1.02275
1.176 1.00092
1.178 1.03374
1.18 0.99552
1.182 1.00397
1.184 0.990284
1.186 1.02904
1.188 1.00231
1.19 0.990808
1.192 0.991742
1.194 1.03136
1.196 0.988256
1.198 0.992925
1.2 1.00166
1.202 0.98944
1.204 0.976527
1.206 1.00546
1.208 1.00105
1.21 1.00222
1.212 0.999254
1.214 0.984832
1.216 1.00245
1.218 0.979985
1.22 1.01727
1.222 0.999304
1.224 1.002
1.226 1.00629
1.228 1.00012
1.23 0.99324
1.232 0.975273
1.234 1.00675
1.236 0.987792
1.238 0.981752
1.24 1.00123
1.242 0.989964
1.244 0.995119
1.246 0.997974
1.248 1.00408
1.25 1.02604
1.252 1.01136
1.254 1.01468
1.256 1.01847
1.258 0.997306
1.26 0.981623
1.262 1.01475
1.264 0.995905
1.266 1.00679
1.268 1.00701
1.27 1.02144
1.272 1.01454
1.274 0.994737
1.276 1.00237
1.278 1.0221
1.28 1.02437
1.282 0.993862
1.284 1.00714
1.286 0.987751
1.288 1.01647
1.29 1.00019
1.292 0.997897
1.294 1.02017
1.296 1.01729
1.298 1.03012
1.3 0.999229
1.302 1.0229
1.304 1.00984
1.306 0.998575
1.308 1.01151
1.31 0.997633
1.312 1.00045
1.314 0.988766
1.316 0.989489
1.318 1.0157
1.32 0.993429
1.322 0.980531
1.324 1.02498
1.326 1.0162
1.328 1.0179
1.33 0.994652
1.332 0.962205
1.334 1.0077
1.336 1.00833
1.338 0.952426
1.34 1.02613
1.342 0.998493
1.344 1.00681
1.346 1.00157
1.348 0.979753
1.35 0.980132
1.352 1.00746
1.354 1.00339
1.356 0.993333
1.358 0.991301
1.36 0.984875
1.362 0.996995
1.364 0.99382
1.366 0.994582
1.368 0.997588
1.37 1.02013
1.372 0.995477
1.374 1.00569
1.376 0.994684
1.378 1.00126
1.38 0.999387
1.382 1.01499
1.384 0.993288
1.386 0.994646
1.388 0.98221
1.39 1.00103
1.392 0.984791
1.394 0.981926
1.396 1.00111
1.398 1.01862
1.4 0.994398
1.402 1.03755
1.404 1.02533
1.406 1.01034
1.408 0.970831
1.41 0.991596
1.412 1.00969
1.414 1.00368
1.416 1.02515
1.418 0.986382
1.42 0.98749
1.422 0.968052
1.424 1.02102
1.426 1.037
1.428 1.02361
1.43 1.00731
1.432 0.995831
1.434 0.998361
1.436 1.01586
1.438 1.00797
1.44 0.987373
1.442 0.988038
1.444 1.02516
1.446 0.995914
1.448 1.00661
1.45 0.998241
1.452 0.98745
1.454 0.983562
1.456 1.00927
1.458 0.962906
1.46 0.978758
1.462 1.01612
1.464 1.00803
1.466 1.01678
1.468 0.996294
1.47 1.01684
1.472 0.971153
1.474 1.01063
1.476 1.02612
1.478 0.998353
1.48 0.980208
1.482 0.999994
1.484 0.9878
1.486 0.991167
1.488 0.994878
1.49 1.00385
1.492 1.01055
1.494 1.00734
1.496 1.01938
1.498 1.00069
1.5 1.0093
1.502 0.998239
1.504 1.014
1.506 1.01159
1.508 1.01088
1.51 1.00646
1.512 1.03594
1.514 0.992025
1.516 1.02428
1.518 0.989821
1.52 0.996281
1.522 1.00111
1.524 0.980773
1.526 0.996346
1.528 0.975853
1.53 0.996688
1.532 1.00694
1.534 0.993188
1.536 0.980688
1.538 0.967201
1.54 1.01268
1.542 0.992109
1.544 1.02126
1.546 1.02592
1.548 1.02327
1.55 0.999019
1.552 1.018
1.554 0.983647
1.556 1.00105
1.558 0.981063
1.56 1.00712
1.562 1.01438
1.564 1.02177
1.566 1.00352
1.568 1.00922
1.57 1.00892
1.572 1.0134
1.574 0.989331
1.576 0.981813
1.578 0.99026
1.58 0.985429
1.582 0.998854
1.584 1.01297
1.586 0.992575
1.588 1.04258
1.59 1.00281
1.592 1.0034
1.594 0.991681
1.596 1.00831
1.598 1.01596
1.6 1.0099
1.602 1.00839
1.604 0.998512
1.606 0.992484
1.608 0.995868
1.61 0.992622
1.612 0.995328
1.614 1.00064
1.616 1.0102
1.618 0.991581
1.62 1.00902
1.622 0.98669
1.624 1.00079
1.626 1.00161
1.628 1.01754
1.63 1.02984
1.632 0.984101
1.634 0.971687
1.636 0.99646
1.638 0.990485
1.64 1.00603
1.642 1.00538
1.644 0.9877
1.646 1.00972
1.648 1.00949
1.65 0.986362
1.652 0.99908
1.654 0.990331
1.656 1.02263
1.658 0.998787
1.66 1.01816
1.662 0.996507
1.664 1.0056
1.666 1.01684
1.668 0.996127
1.67 1.00495
1.672 0.98496
1.674 1.00146
1.676 1.00809
1.678 0.99875
1.68 1.01087
1.682 1.01517
1.684 1.00275
1.686 0.988462
1.688 0.98205
1.69 1.0364
1.692 0.993111
1.694 1.02961
1.696 1.00278
1.698 0.986571
1.7 0.995853
1.702 1.00038
1.704 0.999736
1.706 1.01324
1.708 0.980556
1.71 0.978777
1.712 1.01249
1.714 1.00759
1.716 0.997066
1.718 0.997845
1.72 1.01133
1.722 0.991376
1.724 1.00548
1.726 0.985201
1.728 0.995329
1.73 1.0075
1.732 0.999346
1.734 0.987734
1.736 0.976249
1.738 0.983761
1.74 1.00135
1.742 1.00908
1.744 1.01339
1.746 1.0025
1.748 0.979035
1.75 1.03494
1.752 1.00109
1.754 0.979785
1.756 1.00788
1.758 0.992721
1.76 0.994797
1.762 0.997455
1.764 0.981169
1.766 0.993013
1.768 1.02815
1.77 0.973109
1.772 0.996204
1.774 1.0005
1.776 1.00284
1.778 0.993648
1.78 0.994323
1.782 0.997198
1.784 1.00432
1.786 1.00784
1.788 0.977892
1.79 0.984054
1.792 0.98406
1.794 0.99301
1.796 1.011
1.798 1.00546
1.8 0.997001
1.802 1.00138
1.804 1.00968
1.806 0.995119
1.808 0.999248
1.81 1.0179
1.812 1.01036
1.814 1.01977
1.816 1.01299
1.818 1.0214
1.82 1.01081
1.822 0.996878
1.824 1.03585
1.826 0.983523
1.828 0.998696
1.83 1.00024
1.832 0.995227
1.834 0.997066
1.836 1.00235
1.838 1.01408
1.84 0.977651
1.842 1.0041
1.844 0.989053
1.846 0.994005
1.848 1.0072
1.85 0.972763
1.852 0.998674
1.854 0.997026
1.856 1.01097
1.858 0.968149
1.86 1.00389
1.862 0.994277
1.864 0.990509
1.866 1.01089
1.868 1.01556
1.87 1.00159
1.872 0.994268
1.874 0.999431
1.876 0.999722
1.878 0.989388
1.88 0.998851
1.882 1.00367
1.884 0.98551
1.886 1.01122
1.888 1.00744
1.89 0.998193
1.892 1.00977
1.894 1.00118
1.896 1.00144
1.898 1.01492
1.9 0.993586
1.902 0.992644
1.904 0.99688
1.906 0.994091
1.908 0.986552
1.91 0.980756
1.912 0.986906
1.914 1.0104
1.916 0.997308
1.918 1.00355
1.92 0.998539
1.922 1.00861
1.924 0.996152
1.926 1.02937
1.928 0.986207
1.93 0.995305
1.932 1.00899
1.934 1.01486
1.936 1.00004
1.938 0.99461
1.94 1.03266
1.942 0.99347
1.944 1.00342
1.946 0.988015
1.948 1.00402
1.95 0.977751
1.952 0.994158
1.954 0.985476
1.956 0.982104
1.958 0.991062
1.96 0.994874
1.962 0.976547
1.964 0.997729
1.966 1.00373
1.968 0.99798
1.97 0.997982
1.972 1.01199
1.974 1.0202
1.976 0.996518
1.978 1.02249
1.98 0.992798
1.982 1.00736
1.984 0.994769
1.986 0.995844
1.988 0.999269
1.99 1.01248
1.992 1.01775
1.994 1.00166
1.996 1.01351
1.998 0.983294
2 1.00408
2.002 1.00487
2.004 1.01034
2.006 0.984828
2.008 0.993341
2.01 0.975858
2.012 0.98128
2.014 1.03148
2.016 0.982183
2.018 1.00255
2.02 1.01526
2.022 0.997878
2.024 1.00103
2.026 1.00852
2.028 1.00663
2.03 0.993562
2.032 0.997484
2.034 0.999727
2.036 0.988065
2.038 0.996922
2.04 0.998042
2.042 1.0078
2.044 0.991066
2.046 0.997327
2.048 1.00165
2.05 0.992489
2.052 0.979687
2.054 0.993458
2.056 0.997545
2.058 0.985465
2.06 0.983374
2.062 0.99194
2.064 1.00769
2.066 1.00527
2.068 1.00449
2.07 1.01323
2.072 0.994373
2.074 1.00979
2.076 1.01684
2.078 0.994968
2.08 1.00766
2.082 1.00925
2.084 1.00038
2.086 1.00552
2.088 1.01146
2.09 1.00703
2.092 1.0125
2.094 1.02464
2.096 0.995483
2.098 0.98037
2.1 0.993848
2.102 0.995697
2.104 1.00783
2.106 1.00414
2.108 0.981844
2.11 0.998321
2.112 0.99866
2.114 1.00132
2.116 0.988123
2.118 1.00818
2.12 1.00696
2.122 0.986064
2.124 1.00485
2.126 0.991238
2.128 1.00787
2.13 1.01179
2.132 1.00169
2.134 1.00866
2.136 0.9964
2.138 1.00532
2.14 0.995626
2.142 1.011
2.144 0.999356
2.146 0.996779
2.148 0.999631
2.15 0.98928
2.152 1.00216
2.154 1.01126
2.156 1.01408
2.158 0.997217
2.16 1.01355
2.162 0.995761
2.164 0.996716
2.166 1.00625
2.168 0.997355
2.17 0.991846
2.172 1.01039
2.174 1.0102
2.176 1.0034
2.178 1.01246
2.18 0.993257
2.182 0.998713
2.184 1.01683
2.186 0.994046
2.188 0.981523
2.19 1.01164
2.192 1.00042
2.194 0.993947
2.196 0.996664
2.198 0.989707
2.2 1.00031
2.202 1.01189
2.204 1.00376
2.206 1.00251
2.208 0.99707
2.21 1.00057
2.212 1.01293
2.214 1.00963
2.216 0.98606
2.218 0.993175
2.22 0.993289
2.222 1.01401
2.224 1.00109
2.226 1.01778
2.228 0.996707
2.23 0.997213
2.232 1.00653
2.234 1.00762
2.236 1.00541
2.238 1.01442
2.24 1.01115
2.242 0.988455
2.244 1.00222
2.246 1.01629
2.248 0.981034
2.25 0.999102
2.252 1.00455
2.254 1.00146
2.256 1.01315
2.258 0.979581
2.26 1.00181
2.262 0.992364
2.264 0.986213
2.266 0.985074
2.268 1.00154
2.27 1.00293
2.272 0.999352
2.274 1.02095
2.276 1.0066
2.278 1.01806
2.28 1.01003
2.282 1.01211
2.284 0.99554
2.286 1.01285
2.288 1.0016
2.29 1.01471
2.292 0.993723
2.294 0.99086
2.296 0.989412
2.298 0.997902
2.3 1.00354
2.302 1.01411
2.304 0.990271
2.306 1.01154
2.308 1.00364
2.31 1.00664
2.312 1.00173
2.314 0.996392
2.316 0.992519
2.318 0.984373
2.32 1.01018
2.322 0.981933
2.324 1.00075
2.326 1.00717
2.328 0.989709
2.33 1.00811
2.332 1.00401
2.334 1.01046
2.336 1.00751
2.338 0.999522
2.34 0.988191
2.342 0.9882
2.344 1.00304
2.346 1.00401
2.348 1.00236
2.35 1.00938
2.352 0.990975
2.354 1.0017
2.356 0.997475
2.358 0.998623
2.36 0.990371
2.362 1.00295
2.364 0.999653
2.366 0.995908
2.368 0.980634
2.37 0.998056
2.372 1.01149
2.374 1.0165
2.376 0.996429
2.378 0.993715
2.38 0.999699
2.382 0.992059
2.384 0.988875
2.386 1.01051
2.388 1.00522
2.39 1.0127
2.392 0.988786
2.394 1.00591
2.396 1.00946
2.398 1.00038
2.4 1.0233
2.402 1.00342
2.404 0.996275
2.406 0.996427
2.408 1.00429
2.41 1.00283
2.412 1.00829
2.414 1.00143
2.416 0.994521
2.418 1.00264
2.42 0.99666
2.422 0.99612
2.424 0.99631
2.426 0.994287
2.428 0.99404
2.43 1.00327
2.432 0.997969
2.434 1.02075
2.436 1.02042
2.438 0.99839
2.44 1.01713
2.442 0.984724
2.444 0.996326
2.446 1.00288
2.448 1.02055
2.45 0.997158
2.452 0.982678
2.454 0.99689
2.456 1.0019
2.458 1.00574
2.46 1.01342
2.462 0.988907
2.464 0.999469
2.466 1.00378
2.468 0.999662
2.47 0.983937
2.472 0.988879
Raw
rdf_ne-ne.xvg
# This file was created Thu Nov 15 00:24:19 2012
# by the following command:
# g_rdf -f nvt.trr -s nvt.tpr -o rdf_ne-ne
#
# g_rdf is part of G R O M A C S:
#
# GRoups of Organic Molecules in ACtion for Science
#
@ title "Radial distribution"
@ xaxis label "r"
@ yaxis label ""
@TYPE xy
@ subtitle "Ne - Ne"
0 0
0.002 0
0.004 0
0.006 0
0.008 0
0.01 0
0.012 0
0.014 0
0.016 0
0.018 0
0.02 0
0.022 0
0.024 0
0.026 0
0.028 0
0.03 0
0.032 0
0.034 0
0.036 0
0.038 0
0.04 0
0.042 0
0.044 0
0.046 0
0.048 0
0.05 0
0.052 0
0.054 0
0.056 0
0.058 0
0.06 0
0.062 0
0.064 0
0.066 0
0.068 0
0.07 0
0.072 0
0.074 0
0.076 0
0.078 0
0.08 0
0.082 0
0.084 0
0.086 0
0.088 0
0.09 0
0.092 0
0.094 0
0.096 0
0.098 0
0.1 0
0.102 0
0.104 0
0.106 0
0.108 0
0.11 0
0.112 0
0.114 0
0.116 0
0.118 0
0.12 0
0.122 0
0.124 0
0.126 0
0.128 0
0.13 0
0.132 0
0.134 0
0.136 0
0.138 0
0.14 0
0.142 0
0.144 0
0.146 0
0.148 0
0.15 0
0.152 0
0.154 0
0.156 0
0.158 0
0.16 0
0.162 0
0.164 0
0.166 0
0.168 0
0.17 0
0.172 0
0.174 0
0.176 0
0.178 0
0.18 0
0.182 0
0.184 0
0.186 0
0.188 0
0.19 0
0.192 0
0.194 0
0.196 0
0.198 0
0.2 0
0.202 0
0.204 0
0.206 0
0.208 0
0.21 0
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1.894 0.900759
1.896 0.879775
1.898 0.906633
1.9 0.868027
1.902 0.904479
1.904 0.903409
1.906 0.892463
1.908 0.926413
1.91 0.866055
1.912 0.898029
1.914 0.903775
1.916 0.906767
1.918 0.896166
1.92 0.912156
1.922 0.875261
1.924 0.900582
1.926 0.91911
1.928 0.907771
1.93 0.888307
1.932 0.888616
1.934 0.902988
1.936 0.903796
1.938 0.889161
1.94 0.893186
1.942 0.917739
1.944 0.909276
1.946 0.913126
1.948 0.900041
1.95 0.905519
1.952 0.886423
1.954 0.91354
1.956 0.897834
1.958 0.907478
1.96 0.91159
1.962 0.916183
1.964 0.90189
1.966 0.899329
1.968 0.897257
1.97 0.895158
1.972 0.877766
1.974 0.919077
1.976 0.892788
1.978 0.888698
1.98 0.896589
1.982 0.943899
1.984 0.904772
1.986 0.899212
1.988 0.885833
1.99 0.883314
1.992 0.922832
1.994 0.915565
1.996 0.899728
1.998 0.897666
2 0.904816
2.002 0.909525
2.004 0.873935
2.006 0.926839
2.008 0.89745
2.01 0.889897
2.012 0.924122
2.014 0.883914
2.016 0.887552
2.018 0.885864
2.02 0.915268
2.022 0.913779
2.024 0.907996
2.026 0.93046
2.028 0.929435
2.03 0.904577
2.032 0.917343
2.034 0.894018
2.036 0.897084
2.038 0.900717
2.04 0.904072
2.042 0.889777
2.044 0.908894
2.046 0.874072
2.048 0.88195
2.05 0.891974
2.052 0.914343
2.054 0.893794
2.056 0.925157
2.058 0.895471
2.06 0.917362
2.062 0.910146
2.064 0.918803
2.066 0.917608
2.068 0.907569
2.07 0.893164
2.072 0.917883
2.074 0.899078
2.076 0.884312
2.078 0.909231
2.08 0.88829
2.082 0.903536
2.084 0.901498
2.086 0.897356
2.088 0.879981
2.09 0.865678
2.092 0.906319
2.094 0.928746
2.096 0.895142
2.098 0.903392
2.1 0.892748
2.102 0.893447
2.104 0.920824
2.106 0.904637
2.108 0.909625
2.11 0.906671
2.112 0.882765
2.114 0.891419
2.116 0.915448
2.118 0.914348
2.12 0.911856
2.122 0.907833
2.124 0.908892
2.126 0.930806
2.128 0.865144
2.13 0.905069
2.132 0.89431
2.134 0.914365
2.136 0.899018
2.138 0.872093
2.14 0.915111
2.142 0.902884
2.144 0.893608
2.146 0.924276
2.148 0.912069
2.15 0.902731
2.152 0.891072
2.154 0.8933
2.156 0.883161
2.158 0.882687
2.16 0.934096
2.162 0.889851
2.164 0.906086
2.166 0.909835
2.168 0.876893
2.17 0.885751
2.172 0.896908
2.174 0.905554
2.176 0.89579
2.178 0.910403
2.18 0.893575
2.182 0.883031
2.184 0.892695
2.186 0.915322
2.188 0.912721
2.19 0.891307
2.192 0.885672
2.194 0.920766
2.196 0.880581
2.198 0.881571
2.2 0.926404
2.202 0.886485
2.204 0.892524
2.206 0.908841
2.208 0.916855
2.21 0.89707
2.212 0.865667
2.214 0.92285
2.216 0.890504
2.218 0.926222
2.22 0.906569
2.222 0.907281
2.224 0.892249
2.226 0.900788
2.228 0.900083
2.23 0.885256
2.232 0.913138
2.234 0.90045
2.236 0.884587
2.238 0.908924
2.24 0.90495
2.242 0.905003
2.244 0.894024
2.246 0.884125
2.248 0.894087
2.25 0.91301
2.252 0.887397
2.254 0.886483
2.256 0.90308
2.258 0.898478
2.26 0.891731
2.262 0.91534
2.264 0.906811
2.266 0.902323
2.268 0.907603
2.27 0.89585
2.272 0.894954
2.274 0.875761
2.276 0.922849
2.278 0.891967
2.28 0.914803
2.282 0.917514
2.284 0.889482
2.286 0.883933
2.288 0.892193
2.29 0.917839
2.292 0.926477
2.294 0.894885
2.296 0.885308
2.298 0.877663
2.3 0.89895
2.302 0.904729
2.304 0.898968
2.306 0.89861
2.308 0.921625
2.31 0.902765
2.312 0.924099
2.314 0.884319
2.316 0.912375
2.318 0.900189
2.32 0.907203
2.322 0.908941
2.324 0.880792
2.326 0.903623
2.328 0.893759
2.33 0.903632
2.332 0.900813
2.334 0.883488
2.336 0.911408
2.338 0.908772
2.34 0.90204
2.342 0.906924
2.344 0.913646
2.346 0.900593
2.348 0.904085
2.35 0.921976
2.352 0.89096
2.354 0.874818
2.356 0.878259
2.358 0.893034
2.36 0.901832
2.362 0.898786
2.364 0.897702
2.366 0.897695
2.368 0.881613
2.37 0.904505
2.372 0.923234
2.374 0.916116
2.376 0.910059
2.378 0.904497
2.38 0.884795
2.382 0.892353
2.384 0.87507
2.386 0.909729
2.388 0.893274
2.39 0.922015
2.392 0.913047
2.394 0.861717
2.396 0.899204
2.398 0.886862
2.4 0.893281
2.402 0.902698
2.404 0.894685
2.406 0.888292
2.408 0.907499
2.41 0.905757
2.412 0.900022
2.414 0.905034
2.416 0.893756
2.418 0.891498
2.42 0.904726
2.422 0.909434
2.424 0.890633
2.426 0.907371
2.428 0.875714
2.43 0.904606
2.432 0.901049
2.434 0.905694
2.436 0.899418
2.438 0.883123
2.44 0.901884
2.442 0.901697
2.444 0.903282
2.446 0.896584
2.448 0.910294
2.45 0.912445
2.452 0.889732
2.454 0.905513
2.456 0.896391
2.458 0.902885
2.46 0.893378
2.462 0.897783
2.464 0.887197
2.466 0.90027
2.468 0.913403
2.47 0.903281
2.472 0.90175
Raw
topol.top
#include "oplsaa.ff/forcefield.itp"
[ moleculetype ]
; molname nrexcl
Ar 1
[ atoms ]
; id at type res nr residu name at name cg nr charge
1 opls_097 1 Ar Ar 1 0
[ moleculetype ]
; molname nrexcl
Ne 1
[ atoms ]
; id at type res nr residu name at name cg nr charge
1 opls_129 1 Ne Ne 1 0
[ system ]
; Name
Argon + Neon
[ molecules ]
; Compound #mols
Ar 10
Ne 10
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