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Commit 790b90ad authored by Giovanni Bussi's avatar Giovanni Bussi
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regtest

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regtest/basic/rt-molinfo/Makefile 0 → 100644
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View file @ 790b90ad
include ../../scripts/test.make
regtest/basic/rt-molinfo/config 0 → 100644
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type=driver
arg="--igro test.gro --plumed plumed.dat"
regtest/basic/rt-molinfo/ions.gro.reference 0 → 100644
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Made with PLUMED t=0.000000
18
3097 NA NA 373 4.161 2.915 2.814
3098 NA NA 374 5.871 1.736 2.620
3099 NA NA 375 6.217 2.138 2.137
3100 NA NA 376 2.842 1.094 2.561
3101 NA NA 377 3.488 4.969 0.147
3102 NA NA 378 2.922 3.381 1.088
3103 NA NA 379 2.666 1.091 3.617
3104 NA NA 380 2.799 0.031 2.321
3105 NA NA 381 5.153 0.373 1.826
3106 NA NA 382 6.016 3.193 2.648
3107 NA NA 383 2.061 5.096 1.718
3108 NA NA 384 5.509 2.569 1.721
3109 CL CL 385 4.322 4.124 0.361
3110 CL CL 386 6.417 1.888 3.321
3111 CL CL 387 2.664 0.227 1.271
3112 CL CL 388 1.066 4.151 0.684
3113 CL CL 389 2.126 2.069 1.628
3114 CL CL 390 4.254 0.718 2.556
5.1638000 5.1638000 3.6513500 0.0000000 0.0000000 0.0000000 0.0000000 2.5819000 2.5819000
regtest/basic/rt-molinfo/nucleic.gro.reference 0 → 100644
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Made with PLUMED t=0.000000
256
1RA5 H5T 1 4.244 3.090 1.918
1RA5 O5' 2 4.284 3.177 1.930
1RA5 C5' 3 4.423 3.155 1.944
1RA5 1H5' 4 4.447 3.058 1.901
1RA5 2H5' 5 4.442 3.161 2.051
1RA5 C4' 6 4.507 3.266 1.882
1RA5 H4' 7 4.607 3.252 1.923
1RA5 O4' 8 4.509 3.257 1.742
1RA5 C1' 9 4.493 3.385 1.685
1RA5 H1' 10 4.581 3.395 1.622
1RA5 N9 11 4.355 3.414 1.644
1RA5 C8 12 4.248 3.329 1.648
1RA5 H8 13 4.267 3.230 1.687
1RA5 N7 14 4.139 3.381 1.599
1RA5 C5 15 4.180 3.504 1.548
1RA5 C6 16 4.122 3.613 1.480
1RA5 N6 17 3.992 3.619 1.449
1RA5 H61 18 3.924 3.551 1.479
1RA5 H62 19 3.956 3.710 1.424
1RA5 N1 20 4.191 3.718 1.435
1RA5 C2 21 4.320 3.720 1.464
1RA5 H2 22 4.388 3.795 1.426
1RA5 N3 23 4.386 3.632 1.537
1RA5 C4 24 4.314 3.522 1.569
1RA5 C3' 25 4.469 3.408 1.923
1RA5 H3' 26 4.361 3.427 1.926
1RA5 C2' 27 4.530 3.477 1.801
1RA5 1H2' 28 4.490 3.578 1.789
1RA5 O2' 29 4.670 3.472 1.815
1RA5 2HO' 30 4.692 3.470 1.908
1RA5 O3' 31 4.535 3.444 2.042
2 RG P 32 4.475 3.539 2.157
2 RG O1P 33 4.581 3.541 2.260
2 RG O2P 34 4.338 3.491 2.189
2 RG O5' 35 4.472 3.688 2.097
2 RG C5' 36 4.589 3.759 2.063
2 RG 1H5' 37 4.657 3.685 2.021
2 RG 2H5' 38 4.639 3.797 2.153
2 RG C4' 39 4.566 3.876 1.968
2 RG H4' 40 4.656 3.937 1.971
2 RG O4' 41 4.519 3.839 1.840
2 RG C1' 42 4.422 3.935 1.804
2 RG H1' 43 4.441 3.967 1.702
2 RG N9 44 4.285 3.882 1.794
2 RG C8 45 4.226 3.776 1.857
2 RG H8 46 4.280 3.705 1.918
2 RG N7 47 4.107 3.746 1.814
2 RG C5 48 4.084 3.843 1.717
2 RG C6 49 3.968 3.876 1.643
2 RG O6 50 3.856 3.826 1.638
2 RG N1 51 3.981 3.986 1.559
2 RG H1 52 3.898 4.014 1.508
2 RG C2 53 4.095 4.063 1.556
2 RG N2 54 4.089 4.175 1.482
2 RG H21 55 3.999 4.197 1.440
2 RG H22 56 4.163 4.242 1.476
2 RG N3 57 4.205 4.039 1.628
2 RG C4 58 4.192 3.927 1.704
2 RG C3' 59 4.465 3.978 2.020
2 RG H3' 60 4.377 3.932 2.065
2 RG C2' 61 4.423 4.057 1.896
2 RG 1H2' 62 4.324 4.101 1.909
2 RG O2' 63 4.524 4.135 1.835
2 RG 2HO' 64 4.564 4.189 1.903
2 RG O3' 65 4.533 4.066 2.107
3 RC P 66 4.456 4.124 2.235
3 RC O1P 67 4.559 4.194 2.315
3 RC O2P 68 4.364 4.030 2.304
3 RC O5' 69 4.362 4.236 2.168
3 RC C5' 70 4.415 4.347 2.100
3 RC 1H5' 71 4.507 4.321 2.047
3 RC 2H5' 72 4.444 4.425 2.170
3 RC C4' 73 4.305 4.405 2.010
3 RC H4' 74 4.353 4.497 1.976
3 RC O4' 75 4.248 4.312 1.921
3 RC C1' 76 4.115 4.348 1.894
3 RC H1' 77 4.108 4.372 1.788
3 RC N1 78 4.020 4.239 1.925
3 RC C6 79 4.048 4.130 2.003
3 RC H6 80 4.138 4.123 2.063
3 RC C5 81 3.962 4.027 1.999
3 RC H5 82 3.983 3.935 2.052
3 RC C4 83 3.843 4.033 1.919
3 RC N4 84 3.759 3.929 1.921
3 RC H41 85 3.792 3.837 1.948
3 RC H42 86 3.671 3.940 1.873
3 RC N3 87 3.816 4.140 1.843
3 RC C2 88 3.903 4.244 1.851
3 RC O2 89 3.877 4.343 1.783
3 RC C3' 90 4.187 4.455 2.093
3 RC H3' 91 4.156 4.389 2.174
3 RC C2' 92 4.085 4.470 1.980
3 RC 1H2' 93 3.984 4.452 2.017
3 RC O2' 94 4.098 4.585 1.899
3 RC 2HO' 95 4.167 4.646 1.925
3 RC O3' 96 4.215 4.583 2.144
4RG3 P 97 4.155 4.634 2.285
4RG3 O1P 98 4.223 4.763 2.306
4RG3 O2P 99 4.173 4.522 2.381
4RG3 O5' 100 3.996 4.656 2.269
4RG3 C5' 101 3.961 4.762 2.182
4RG3 1H5' 102 4.011 4.757 2.086
4RG3 2H5' 103 3.990 4.857 2.226
4RG3 C4' 104 3.814 4.767 2.143
4RG3 H4' 105 3.795 4.853 2.080
4RG3 O4' 106 3.779 4.646 2.079
4RG3 C1' 107 3.652 4.611 2.130
4RG3 H1' 108 3.581 4.676 2.079
4RG3 N9 109 3.625 4.467 2.114
4RG3 C8 110 3.703 4.364 2.161
4RG3 H8 111 3.793 4.382 2.219
4RG3 N7 112 3.663 4.244 2.131
4RG3 C5 113 3.552 4.265 2.050
4RG3 C6 114 3.457 4.172 1.999
4RG3 O6 115 3.457 4.050 2.000
4RG3 N1 116 3.357 4.236 1.927
4RG3 H1 117 3.286 4.182 1.879
4RG3 C2 118 3.343 4.373 1.926
4RG3 N2 119 3.244 4.425 1.852
4RG3 H21 120 3.175 4.372 1.801
4RG3 H22 121 3.227 4.525 1.862
4RG3 N3 122 3.418 4.460 1.994
4RG3 C4 123 3.524 4.399 2.050
4RG3 C3' 124 3.730 4.784 2.270
4RG3 H3' 125 3.793 4.800 2.357
4RG3 C2' 126 3.657 4.651 2.278
4RG3 1H2' 127 3.725 4.582 2.328
4RG3 O2' 128 3.531 4.656 2.342
4RG3 2HO' 129 3.516 4.575 2.391
4RG3 O3' 130 3.637 4.890 2.255
4RG3 H3T 131 3.572 4.861 2.319
1RC5 H5T 132 2.634 3.727 1.763
1RC5 O5' 133 2.636 3.747 1.669
1RC5 C5' 134 2.553 3.857 1.641
1RC5 1H5' 135 2.466 3.850 1.706
1RC5 2H5' 136 2.522 3.834 1.539
1RC5 C4' 137 2.622 3.993 1.640
1RC5 H4' 138 2.549 4.070 1.616
1RC5 O4' 139 2.675 4.045 1.760
1RC5 C1' 140 2.802 4.099 1.733
1RC5 H1' 141 2.813 4.198 1.779
1RC5 N1 142 2.920 4.024 1.779
1RC5 C6 143 2.911 3.891 1.812
1RC5 H6 144 2.820 3.836 1.799
1RC5 C5 145 3.023 3.830 1.857
1RC5 H5 146 3.014 3.727 1.889
1RC5 C4 147 3.138 3.912 1.878
1RC5 N4 148 3.247 3.861 1.938
1RC5 H41 149 3.242 3.780 1.998
1RC5 H42 150 3.325 3.917 1.969
1RC5 N3 151 3.147 4.041 1.844
1RC5 C2 152 3.034 4.100 1.795
1RC5 O2 153 3.051 4.219 1.770
1RC5 C3' 154 2.735 3.997 1.537
1RC5 H3' 155 2.805 3.914 1.543
1RC5 C2' 156 2.813 4.120 1.582
1RC5 1H2' 157 2.914 4.128 1.543
1RC5 O2' 158 2.747 4.241 1.551
1RC5 2HO' 159 2.701 4.227 1.468
1RC5 O3' 160 2.681 4.015 1.408
2 RG P 161 2.764 3.967 1.279
2 RG O1P 162 2.683 4.010 1.163
2 RG O2P 163 2.805 3.826 1.297
2 RG O5' 164 2.889 4.067 1.292
2 RG C5' 165 2.898 4.188 1.219
2 RG 1H5' 166 2.814 4.253 1.243
2 RG 2H5' 167 2.901 4.162 1.114
2 RG C4' 168 3.018 4.280 1.244
2 RG H4' 169 2.994 4.383 1.214
2 RG O4' 170 3.054 4.277 1.380
2 RG C1' 171 3.194 4.278 1.393
2 RG H1' 172 3.221 4.359 1.462
2 RG N9 173 3.245 4.158 1.461
2 RG C8 174 3.203 4.028 1.471
2 RG H8 175 3.112 4.001 1.420
2 RG N7 176 3.276 3.950 1.546
2 RG C5 177 3.382 4.031 1.584
2 RG C6 178 3.491 4.012 1.673
2 RG O6 179 3.523 3.911 1.734
2 RG N1 180 3.571 4.125 1.690
2 RG H1 181 3.654 4.117 1.746
2 RG C2 182 3.539 4.248 1.636
2 RG N2 183 3.637 4.339 1.648
2 RG H21 184 3.716 4.316 1.706
2 RG H22 185 3.629 4.427 1.598
2 RG N3 186 3.434 4.269 1.556
2 RG C4 187 3.363 4.156 1.532
2 RG C3' 188 3.146 4.245 1.168
2 RG H3' 189 3.147 4.136 1.165
2 RG C2' 190 3.261 4.291 1.256
2 RG 1H2' 191 3.352 4.231 1.248
2 RG O2' 192 3.281 4.428 1.230
2 RG 2HO' 193 3.371 4.444 1.262
2 RG O3' 194 3.141 4.299 1.038
3 RC P 195 3.237 4.241 0.922
3 RC O1P 196 3.197 4.314 0.800
3 RC O2P 197 3.233 4.093 0.938
3 RC O5' 198 3.388 4.283 0.956
3 RC C5' 199 3.441 4.411 0.930
3 RC 1H5' 200 3.368 4.490 0.951
3 RC 2H5' 201 3.461 4.427 0.824
3 RC C4' 202 3.566 4.437 1.012
3 RC H4' 203 3.579 4.546 1.014
3 RC O4' 204 3.547 4.388 1.143
3 RC C1' 205 3.675 4.358 1.193
3 RC H1' 206 3.695 4.426 1.276
3 RC N1 207 3.668 4.218 1.238
3 RC C6 208 3.582 4.125 1.188
3 RC H6 209 3.508 4.149 1.112
3 RC C5 210 3.577 4.001 1.241
3 RC H5 211 3.500 3.931 1.213
3 RC C4 212 3.657 3.972 1.356
3 RC N4 213 3.642 3.862 1.431
3 RC H41 214 3.571 3.795 1.407
3 RC H42 215 3.695 3.843 1.514
3 RC N3 216 3.749 4.061 1.398
3 RC C2 217 3.758 4.182 1.337
3 RC O2 218 3.837 4.261 1.389
3 RC C3' 219 3.695 4.382 0.951
3 RC H3' 220 3.675 4.281 0.916
3 RC C2' 221 3.777 4.373 1.080
3 RC 1H2' 222 3.845 4.288 1.081
3 RC O2' 223 3.848 4.491 1.108
3 RC 2HO' 224 3.837 4.544 1.029
3 RC O3' 225 3.753 4.470 0.858
4RU3 P 226 3.857 4.421 0.744
4RU3 O1P 227 3.886 4.541 0.663
4RU3 O2P 228 3.807 4.301 0.674
4RU3 O5' 229 3.985 4.375 0.830
4RU3 C5' 230 4.084 4.467 0.870
4RU3 1H5' 231 4.045 4.540 0.941
4RU3 2H5' 232 4.111 4.523 0.780
4RU3 C4' 233 4.206 4.401 0.932
4RU3 H4' 234 4.289 4.471 0.924
4RU3 O4' 235 4.184 4.357 1.065
4RU3 C1' 236 4.260 4.239 1.075
4RU3 H1' 237 4.331 4.253 1.155
4RU3 N1 238 4.174 4.122 1.103
4RU3 C6 239 4.050 4.105 1.048
4RU3 H6 240 4.024 4.172 0.967
4RU3 C5 241 3.961 4.019 1.100
4RU3 H5 242 3.860 4.011 1.063
4RU3 C4 243 3.997 3.924 1.202
4RU3 O4 244 3.924 3.838 1.251
4RU3 N3 245 4.127 3.942 1.249
4RU3 H3 246 4.156 3.880 1.323
4RU3 C2 247 4.214 4.042 1.208
4RU3 O2 248 4.328 4.043 1.254
4RU3 C3' 249 4.246 4.279 0.849
4RU3 H3' 250 4.163 4.214 0.820
4RU3 C2' 251 4.340 4.210 0.948
4RU3 1H2' 252 4.343 4.103 0.931
4RU3 O2' 253 4.472 4.258 0.958
4RU3 2HO' 254 4.496 4.267 0.866
4RU3 O3' 255 4.325 4.314 0.738
4RU3 H3T 256 4.281 4.267 0.667
5.1638000 5.1638000 3.6513500 0.0000000 0.0000000 0.0000000 0.0000000 2.5819000 2.5819000
regtest/basic/rt-molinfo/plumed.dat 0 → 100644
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MOLINFO STRUCTURE=test.pdb
DUMPATOMS ATOMS=@nucleic FILE=nucleic.gro
DUMPATOMS ATOMS=@water FILE=water.gro
DUMPATOMS ATOMS=@ions FILE=ions.gro
regtest/basic/rt-molinfo/test.gro 0 → 100644
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Protein in water
390
1RA5 H5T 1 4.244 3.090 1.918
1RA5 O5' 2 4.284 3.177 1.930
1RA5 C5' 3 4.423 3.155 1.944
1RA5 H5'1 4 4.447 3.058 1.901
1RA5 H5'2 5 4.442 3.161 2.051
1RA5 C4' 6 4.507 3.266 1.882
1RA5 H4' 7 4.607 3.252 1.923
1RA5 O4' 8 4.509 3.257 1.742
1RA5 C1' 9 4.493 3.385 1.685
1RA5 H1' 10 4.581 3.395 1.622
1RA5 N9 11 4.355 3.414 1.644
1RA5 C8 12 4.248 3.329 1.648
1RA5 H8 13 4.267 3.230 1.687
1RA5 N7 14 4.139 3.381 1.599
1RA5 C5 15 4.180 3.504 1.548
1RA5 C6 16 4.122 3.613 1.480
1RA5 N6 17 3.992 3.619 1.449
1RA5 H61 18 3.924 3.551 1.479
1RA5 H62 19 3.956 3.710 1.424
1RA5 N1 20 4.191 3.718 1.435
1RA5 C2 21 4.320 3.720 1.464
1RA5 H2 22 4.388 3.795 1.426
1RA5 N3 23 4.386 3.632 1.537
1RA5 C4 24 4.314 3.522 1.569
1RA5 C3' 25 4.469 3.408 1.923
1RA5 H3' 26 4.361 3.427 1.926
1RA5 C2' 27 4.530 3.477 1.801
1RA5 H2'1 28 4.490 3.578 1.789
1RA5 O2' 29 4.670 3.472 1.815
1RA5 HO'2 30 4.692 3.470 1.908
1RA5 O3' 31 4.535 3.444 2.042
2RG P 32 4.475 3.539 2.157
2RG O1P 33 4.581 3.541 2.260
2RG O2P 34 4.338 3.491 2.189
2RG O5' 35 4.472 3.688 2.097
2RG C5' 36 4.589 3.759 2.063
2RG H5'1 37 4.657 3.685 2.021
2RG H5'2 38 4.639 3.797 2.153
2RG C4' 39 4.566 3.876 1.968
2RG H4' 40 4.656 3.937 1.971
2RG O4' 41 4.519 3.839 1.840
2RG C1' 42 4.422 3.935 1.804
2RG H1' 43 4.441 3.967 1.702
2RG N9 44 4.285 3.882 1.794
2RG C8 45 4.226 3.776 1.857
2RG H8 46 4.280 3.705 1.918
2RG N7 47 4.107 3.746 1.814
2RG C5 48 4.084 3.843 1.717
2RG C6 49 3.968 3.876 1.643
2RG O6 50 3.856 3.826 1.638
2RG N1 51 3.981 3.986 1.559
2RG H1 52 3.898 4.014 1.508
2RG C2 53 4.095 4.063 1.556
2RG N2 54 4.089 4.175 1.482
2RG H21 55 3.999 4.197 1.440
2RG H22 56 4.163 4.242 1.476
2RG N3 57 4.205 4.039 1.628
2RG C4 58 4.192 3.927 1.704
2RG C3' 59 4.465 3.978 2.020
2RG H3' 60 4.377 3.932 2.065
2RG C2' 61 4.423 4.057 1.896
2RG H2'1 62 4.324 4.101 1.909
2RG O2' 63 4.524 4.135 1.835
2RG HO'2 64 4.564 4.189 1.903
2RG O3' 65 4.533 4.066 2.107
3RC P 66 4.456 4.124 2.235
3RC O1P 67 4.559 4.194 2.315
3RC O2P 68 4.364 4.030 2.304
3RC O5' 69 4.362 4.236 2.168
3RC C5' 70 4.415 4.347 2.100
3RC H5'1 71 4.507 4.321 2.047
3RC H5'2 72 4.444 4.425 2.170
3RC C4' 73 4.305 4.405 2.010
3RC H4' 74 4.353 4.497 1.976
3RC O4' 75 4.248 4.312 1.921
3RC C1' 76 4.115 4.348 1.894
3RC H1' 77 4.108 4.372 1.788
3RC N1 78 4.020 4.239 1.925
3RC C6 79 4.048 4.130 2.003
3RC H6 80 4.138 4.123 2.063
3RC C5 81 3.962 4.027 1.999
3RC H5 82 3.983 3.935 2.052
3RC C4 83 3.843 4.033 1.919
3RC N4 84 3.759 3.929 1.921
3RC H41 85 3.792 3.837 1.948
3RC H42 86 3.671 3.940 1.873
3RC N3 87 3.816 4.140 1.843
3RC C2 88 3.903 4.244 1.851
3RC O2 89 3.877 4.343 1.783
3RC C3' 90 4.187 4.455 2.093
3RC H3' 91 4.156 4.389 2.174
3RC C2' 92 4.085 4.470 1.980
3RC H2'1 93 3.984 4.452 2.017
3RC O2' 94 4.098 4.585 1.899
3RC HO'2 95 4.167 4.646 1.925
3RC O3' 96 4.215 4.583 2.144
4RG3 P 97 4.155 4.634 2.285
4RG3 O1P 98 4.223 4.763 2.306
4RG3 O2P 99 4.173 4.522 2.381
4RG3 O5' 100 3.996 4.656 2.269
4RG3 C5' 101 3.961 4.762 2.182
4RG3 H5'1 102 4.011 4.757 2.086
4RG3 H5'2 103 3.990 4.857 2.226
4RG3 C4' 104 3.814 4.767 2.143
4RG3 H4' 105 3.795 4.853 2.080
4RG3 O4' 106 3.779 4.646 2.079
4RG3 C1' 107 3.652 4.611 2.130
4RG3 H1' 108 3.581 4.676 2.079
4RG3 N9 109 3.625 4.467 2.114
4RG3 C8 110 3.703 4.364 2.161
4RG3 H8 111 3.793 4.382 2.219
4RG3 N7 112 3.663 4.244 2.131
4RG3 C5 113 3.552 4.265 2.050
4RG3 C6 114 3.457 4.172 1.999
4RG3 O6 115 3.457 4.050 2.000
4RG3 N1 116 3.357 4.236 1.927
4RG3 H1 117 3.286 4.182 1.879
4RG3 C2 118 3.343 4.373 1.926
4RG3 N2 119 3.244 4.425 1.852
4RG3 H21 120 3.175 4.372 1.801
4RG3 H22 121 3.227 4.525 1.862
4RG3 N3 122 3.418 4.460 1.994
4RG3 C4 123 3.524 4.399 2.050
4RG3 C3' 124 3.730 4.784 2.270
4RG3 H3' 125 3.793 4.800 2.357
4RG3 C2' 126 3.657 4.651 2.278
4RG3 H2'1 127 3.725 4.582 2.328
4RG3 O2' 128 3.531 4.656 2.342
4RG3 HO'2 129 3.516 4.575 2.391
4RG3 O3' 130 3.637 4.890 2.255
4RG3 H3T 131 3.572 4.861 2.319
1RC5 H5T 132 2.634 3.727 1.763
1RC5 O5' 133 2.636 3.747 1.669
1RC5 C5' 134 2.553 3.857 1.641
1RC5 H5'1 135 2.466 3.850 1.706
1RC5 H5'2 136 2.522 3.834 1.539
1RC5 C4' 137 2.622 3.993 1.640
1RC5 H4' 138 2.549 4.070 1.616
1RC5 O4' 139 2.675 4.045 1.760
1RC5 C1' 140 2.802 4.099 1.733
1RC5 H1' 141 2.813 4.198 1.779
1RC5 N1 142 2.920 4.024 1.779
1RC5 C6 143 2.911 3.891 1.812
1RC5 H6 144 2.820 3.836 1.799
1RC5 C5 145 3.023 3.830 1.857
1RC5 H5 146 3.014 3.727 1.889
1RC5 C4 147 3.138 3.912 1.878
1RC5 N4 148 3.247 3.861 1.938
1RC5 H41 149 3.242 3.780 1.998
1RC5 H42 150 3.325 3.917 1.969
1RC5 N3 151 3.147 4.041 1.844
1RC5 C2 152 3.034 4.100 1.795
1RC5 O2 153 3.051 4.219 1.770
1RC5 C3' 154 2.735 3.997 1.537
1RC5 H3' 155 2.805 3.914 1.543
1RC5 C2' 156 2.813 4.120 1.582
1RC5 H2'1 157 2.914 4.128 1.543
1RC5 O2' 158 2.747 4.241 1.551
1RC5 HO'2 159 2.701 4.227 1.468
1RC5 O3' 160 2.681 4.015 1.408
2RG P 161 2.764 3.967 1.279
2RG O1P 162 2.683 4.010 1.163
2RG O2P 163 2.805 3.826 1.297
2RG O5' 164 2.889 4.067 1.292
2RG C5' 165 2.898 4.188 1.219
2RG H5'1 166 2.814 4.253 1.243
2RG H5'2 167 2.901 4.162 1.114
2RG C4' 168 3.018 4.280 1.244
2RG H4' 169 2.994 4.383 1.214
2RG O4' 170 3.054 4.277 1.380
2RG C1' 171 3.194 4.278 1.393
2RG H1' 172 3.221 4.359 1.462
2RG N9 173 3.245 4.158 1.461
2RG C8 174 3.203 4.028 1.471
2RG H8 175 3.112 4.001 1.420
2RG N7 176 3.276 3.950 1.546
2RG C5 177 3.382 4.031 1.584
2RG C6 178 3.491 4.012 1.673
2RG O6 179 3.523 3.911 1.734
2RG N1 180 3.571 4.125 1.690
2RG H1 181 3.654 4.117 1.746
2RG C2 182 3.539 4.248 1.636
2RG N2 183 3.637 4.339 1.648
2RG H21 184 3.716 4.316 1.706
2RG H22 185 3.629 4.427 1.598
2RG N3 186 3.434 4.269 1.556
2RG C4 187 3.363 4.156 1.532
2RG C3' 188 3.146 4.245 1.168
2RG H3' 189 3.147 4.136 1.165
2RG C2' 190 3.261 4.291 1.256
2RG H2'1 191 3.352 4.231 1.248
2RG O2' 192 3.281 4.428 1.230
2RG HO'2 193 3.371 4.444 1.262
2RG O3' 194 3.141 4.299 1.038
3RC P 195 3.237 4.241 0.922
3RC O1P 196 3.197 4.314 0.800
3RC O2P 197 3.233 4.093 0.938
3RC O5' 198 3.388 4.283 0.956
3RC C5' 199 3.441 4.411 0.930
3RC H5'1 200 3.368 4.490 0.951
3RC H5'2 201 3.461 4.427 0.824
3RC C4' 202 3.566 4.437 1.012
3RC H4' 203 3.579 4.546 1.014
3RC O4' 204 3.547 4.388 1.143
3RC C1' 205 3.675 4.358 1.193
3RC H1' 206 3.695 4.426 1.276
3RC N1 207 3.668 4.218 1.238
3RC C6 208 3.582 4.125 1.188
3RC H6 209 3.508 4.149 1.112
3RC C5 210 3.577 4.001 1.241
3RC H5 211 3.500 3.931 1.213
3RC C4 212 3.657 3.972 1.356
3RC N4 213 3.642 3.862 1.431
3RC H41 214 3.571 3.795 1.407
3RC H42 215 3.695 3.843 1.514
3RC N3 216 3.749 4.061 1.398
3RC C2 217 3.758 4.182 1.337
3RC O2 218 3.837 4.261 1.389
3RC C3' 219 3.695 4.382 0.951
3RC H3' 220 3.675 4.281 0.916
3RC C2' 221 3.777 4.373 1.080
3RC H2'1 222 3.845 4.288 1.081
3RC O2' 223 3.848 4.491 1.108
3RC HO'2 224 3.837 4.544 1.029
3RC O3' 225 3.753 4.470 0.858
4RU3 P 226 3.857 4.421 0.744
4RU3 O1P 227 3.886 4.541 0.663
4RU3 O2P 228 3.807 4.301 0.674
4RU3 O5' 229 3.985 4.375 0.830
4RU3 C5' 230 4.084 4.467 0.870
4RU3 H5'1 231 4.045 4.540 0.941
4RU3 H5'2 232 4.111 4.523 0.780
4RU3 C4' 233 4.206 4.401 0.932
4RU3 H4' 234 4.289 4.471 0.924
4RU3 O4' 235 4.184 4.357 1.065
4RU3 C1' 236 4.260 4.239 1.075
4RU3 H1' 237 4.331 4.253 1.155
4RU3 N1 238 4.174 4.122 1.103
4RU3 C6 239 4.050 4.105 1.048
4RU3 H6 240 4.024 4.172 0.967
4RU3 C5 241 3.961 4.019 1.100
4RU3 H5 242 3.860 4.011 1.063
4RU3 C4 243 3.997 3.924 1.202
4RU3 O4 244 3.924 3.838 1.251
4RU3 N3 245 4.127 3.942 1.249
4RU3 H3 246 4.156 3.880 1.323
4RU3 C2 247 4.214 4.042 1.208
4RU3 O2 248 4.328 4.043 1.254
4RU3 C3' 249 4.246 4.279 0.849
4RU3 H3' 250 4.163 4.214 0.820
4RU3 C2' 251 4.340 4.210 0.948
4RU3 H2'1 252 4.343 4.103 0.931
4RU3 O2' 253 4.472 4.258 0.958
4RU3 HO'2 254 4.496 4.267 0.866
4RU3 O3' 255 4.325 4.314 0.738
4RU3 H3T 256 4.281 4.267 0.667
5HO4 OW 257 4.162 1.101 1.896
5HO4 HW2 258 4.221 1.026 1.891
5HO4 HW3 259 4.077 1.063 1.919
5HO4 MW4 260 4.162 1.101 1.896
6HO4 OW 261 2.661 1.981 0.167
6HO4 HW2 262 2.671 1.886 0.170
6HO4 HW3 263 2.568 1.995 0.147
6HO4 MW4 264 2.661 1.981 0.167
7HO4 OW 265 2.827 1.758 3.373
7HO4 HW2 266 2.769 1.694 3.332
7HO4 HW3 267 2.913 1.714 3.375
7HO4 MW4 268 2.827 1.758 3.373
8HO4 OW 269 3.674 2.036 3.220
8HO4 HW2 270 3.646 2.126 3.201
8HO4 HW3 271 3.597 1.983 3.199
8HO4 MW4 272 3.674 2.036 3.220
9HO4 OW 273 2.398 0.101 0.569
9HO4 HW2 274 2.426 0.171 0.510
9HO4 HW3 275 2.458 0.029 0.550
9HO4 MW4 276 2.398 0.101 0.569
10HO4 OW 277 3.266 3.721 3.625
10HO4 HW2 278 3.336 3.782 3.603
10HO4 HW3 279 3.197 3.739 3.560
10HO4 MW4 280 3.266 3.721 3.625
11HO4 OW 281 1.089 5.019 0.333
11HO4 HW2 282 1.097 4.926 0.357
11HO4 HW3 283 1.179 5.048 0.319
11HO4 MW4 284 1.089 5.019 0.333
12HO4 OW 285 4.056 3.437 2.398
12HO4 HW2 286 4.023 3.483 2.321
12HO4 HW3 287 4.140 3.480 2.417
12HO4 MW4 288 4.056 3.437 2.398
13HO4 OW 289 3.318 3.921 0.051
13HO4 HW2 290 3.411 3.941 0.061
13HO4 HW3 291 3.290 3.970 -0.026
13HO4 MW4 292 3.318 3.921 0.051
14HO4 OW 293 5.842 1.508 3.122
14HO4 HW2 294 5.779 1.498 3.193
14HO4 HW3 295 5.903 1.575 3.154
14HO4 MW4 296 5.842 1.508 3.122
15HO4 OW 297 4.099 0.240 0.647
15HO4 HW2 298 4.077 0.333 0.635
15HO4 HW3 299 4.160 0.239 0.720
15HO4 MW4 300 4.099 0.240 0.647
16HO4 OW 301 1.683 4.252 0.604
16HO4 HW2 302 1.758 4.200 0.573
16HO4 HW3 303 1.607 4.197 0.585
16HO4 MW4 304 1.683 4.252 0.604
17HO4 OW 305 4.025 1.837 1.048
17HO4 HW2 306 4.022 1.932 1.058
17HO4 HW3 307 4.084 1.822 0.974
17HO4 MW4 308 4.025 1.837 1.048
18HO4 OW 309 1.037 4.918 0.896
18HO4 HW2 310 1.051 4.827 0.869
18HO4 HW3 311 0.978 4.954 0.830
18HO4 MW4 312 1.037 4.918 0.896
19HO4 OW 313 3.750 3.079 0.615
19HO4 HW2 314 3.819 3.141 0.592
19HO4 HW3 315 3.710 3.056 0.531
19HO4 MW4 316 3.750 3.079 0.615
20HO4 OW 317 5.473 2.352 3.056
20HO4 HW2 318 5.532 2.279 3.072
20HO4 HW3 319 5.483 2.370 2.962
20HO4 MW4 320 5.473 2.352 3.056
21HO4 OW 321 3.327 1.472 2.603
21HO4 HW2 322 3.413 1.434 2.620
21HO4 HW3 323 3.265 1.405 2.634
21HO4 MW4 324 3.327 1.472 2.603
22HO4 OW 325 5.165 0.979 1.122
22HO4 HW2 326 5.090 0.957 1.066
22HO4 HW3 327 5.242 0.963 1.067
22HO4 MW4 328 5.165 0.979 1.122
23HO4 OW 329 1.631 5.010 0.227
23HO4 HW2 330 1.536 5.014 0.217
23HO4 HW3 331 1.645 4.954 0.304
23HO4 MW4 332 1.631 5.010 0.227
24HO4 OW 333 3.388 0.355 1.076
24HO4 HW2 334 3.360 0.368 1.166
24HO4 HW3 335 3.432 0.270 1.077
24HO4 MW4 336 3.388 0.355 1.076
25HO4 OW 337 2.397 3.250 1.282
25HO4 HW2 338 2.362 3.208 1.361
25HO4 HW3 339 2.329 3.238 1.216
25HO4 MW4 340 2.397 3.250 1.282
26HO4 OW 341 6.770 4.605 3.023
26HO4 HW2 342 6.846 4.662 3.030
26HO4 HW3 343 6.768 4.557 3.106
26HO4 MW4 344 6.770 4.605 3.023
27HO4 OW 345 5.661 2.565 2.929
27HO4 HW2 346 5.589 2.613 2.970
27HO4 HW3 347 5.663 2.599 2.839
27HO4 MW4 348 5.661 2.565 2.929
28HO4 OW 349 1.302 4.655 0.077
28HO4 HW2 350 1.380 4.689 0.122
28HO4 HW3 351 1.271 4.584 0.134
28HO4 MW4 352 1.302 4.655 0.077
29HO4 OW 353 5.202 1.509 1.105
29HO4 HW2 354 5.222 1.421 1.137
29HO4 HW3 355 5.159 1.552 1.179
29HO4 MW4 356 5.202 1.509 1.105
30HO4 OW 357 4.606 4.891 1.067
30HO4 HW2 358 4.543 4.963 1.060
30HO4 HW3 359 4.667 4.906 0.995
30HO4 MW4 360 4.606 4.891 1.067
31HO4 OW 361 4.232 3.142 2.842
31HO4 HW2 362 4.166 3.206 2.815
31HO4 HW3 363 4.316 3.183 2.820
31HO4 MW4 364 4.232 3.142 2.842
32HO4 OW 365 6.453 1.493 3.470
32HO4 HW2 366 6.397 1.562 3.506
32HO4 HW3 367 6.393 1.420 3.455
32HO4 MW4 368 6.453 1.493 3.470
33HO4 OW 369 2.243 1.580 1.692
33HO4 HW2 370 2.230 1.668 1.730
33HO4 HW3 371 2.165 1.532 1.716
33HO4 MW4 372 2.243 1.580 1.692
3097Na NA12625 4.161 2.915 2.814
3098Na NA12626 5.871 1.736 2.620
3099Na NA12627 6.217 2.138 2.137
3100Na NA12628 2.842 1.094 2.561
3101Na NA12629 3.488 4.969 0.147
3102Na NA12630 2.922 3.381 1.088
3103Na NA12631 2.666 1.091 3.617
3104Na NA12632 2.799 0.031 2.321
3105Na NA12633 5.153 0.373 1.826
3106Na NA12634 6.016 3.193 2.648
3107Na NA12635 2.061 5.096 1.718
3108Na NA12636 5.509 2.569 1.721
3109Cl CL12637 4.322 4.124 0.361
3110Cl CL12638 6.417 1.888 3.321
3111Cl CL12639 2.664 0.227 1.271
3112Cl CL12640 1.066 4.151 0.684
3113Cl CL12641 2.126 2.069 1.628
3114Cl CL12642 4.254 0.718 2.556
5.16380 5.16380 3.65135 0.00000 0.00000 0.00000 0.00000 2.58190 2.58190
regtest/basic/rt-molinfo/test.pdb 0 → 100644
+ 397
− 0
View file @ 790b90ad
This diff is collapsed.
regtest/basic/rt-molinfo/water.gro.reference 0 → 100644
+ 119
− 0
View file @ 790b90ad
Made with PLUMED t=0.000000
116
5SOL OW 257 4.162 1.101 1.896
5SOL HW2 258 4.221 1.026 1.891
5SOL HW3 259 4.077 1.063 1.919
5SOL MW4 260 4.162 1.101 1.896
6SOL OW 261 2.661 1.981 0.167
6SOL HW2 262 2.671 1.886 0.170
6SOL HW3 263 2.568 1.995 0.147
6SOL MW4 264 2.661 1.981 0.167
7SOL OW 265 2.827 1.758 3.373
7SOL HW2 266 2.769 1.694 3.332
7SOL HW3 267 2.913 1.714 3.375
7SOL MW4 268 2.827 1.758 3.373
8SOL OW 269 3.674 2.036 3.220
8SOL HW2 270 3.646 2.126 3.201
8SOL HW3 271 3.597 1.983 3.199
8SOL MW4 272 3.674 2.036 3.220
9SOL OW 273 2.398 0.101 0.569
9SOL HW2 274 2.426 0.171 0.510
9SOL HW3 275 2.458 0.029 0.550
9SOL MW4 276 2.398 0.101 0.569
10SOL OW 277 3.266 3.721 3.625
10SOL HW2 278 3.336 3.782 3.603
10SOL HW3 279 3.197 3.739 3.560
10SOL MW4 280 3.266 3.721 3.625
11SOL OW 281 1.089 5.019 0.333
11SOL HW2 282 1.097 4.926 0.357
11SOL HW3 283 1.179 5.048 0.319
11SOL MW4 284 1.089 5.019 0.333
12SOL OW 285 4.056 3.437 2.398
12SOL HW2 286 4.023 3.483 2.321
12SOL HW3 287 4.140 3.480 2.417
12SOL MW4 288 4.056 3.437 2.398
13SOL OW 289 3.318 3.921 0.051
13SOL HW2 290 3.411 3.941 0.061
13SOL HW3 291 3.290 3.970 -0.026
13SOL MW4 292 3.318 3.921 0.051
14SOL OW 293 5.842 1.508 3.122
14SOL HW2 294 5.779 1.498 3.193
14SOL HW3 295 5.903 1.575 3.154
14SOL MW4 296 5.842 1.508 3.122
15SOL OW 297 4.099 0.240 0.647
15SOL HW2 298 4.077 0.333 0.635
15SOL HW3 299 4.160 0.239 0.720
15SOL MW4 300 4.099 0.240 0.647
16SOL OW 301 1.683 4.252 0.604
16SOL HW2 302 1.758 4.200 0.573
16SOL HW3 303 1.607 4.197 0.585
16SOL MW4 304 1.683 4.252 0.604
17SOL OW 305 4.025 1.837 1.048
17SOL HW2 306 4.022 1.932 1.058
17SOL HW3 307 4.084 1.822 0.974
17SOL MW4 308 4.025 1.837 1.048
18SOL OW 309 1.037 4.918 0.896
18SOL HW2 310 1.051 4.827 0.869
18SOL HW3 311 0.978 4.954 0.830
18SOL MW4 312 1.037 4.918 0.896
19SOL OW 313 3.750 3.079 0.615
19SOL HW2 314 3.819 3.141 0.592
19SOL HW3 315 3.710 3.056 0.531
19SOL MW4 316 3.750 3.079 0.615
20SOL OW 317 5.473 2.352 3.056
20SOL HW2 318 5.532 2.279 3.072
20SOL HW3 319 5.483 2.370 2.962
20SOL MW4 320 5.473 2.352 3.056
21SOL OW 321 3.327 1.472 2.603
21SOL HW2 322 3.413 1.434 2.620
21SOL HW3 323 3.265 1.405 2.634
21SOL MW4 324 3.327 1.472 2.603
22SOL OW 325 5.165 0.979 1.122
22SOL HW2 326 5.090 0.957 1.066
22SOL HW3 327 5.242 0.963 1.067
22SOL MW4 328 5.165 0.979 1.122
23SOL OW 329 1.631 5.010 0.227
23SOL HW2 330 1.536 5.014 0.217
23SOL HW3 331 1.645 4.954 0.304
23SOL MW4 332 1.631 5.010 0.227
24SOL OW 333 3.388 0.355 1.076
24SOL HW2 334 3.360 0.368 1.166
24SOL HW3 335 3.432 0.270 1.077
24SOL MW4 336 3.388 0.355 1.076
25SOL OW 337 2.397 3.250 1.282
25SOL HW2 338 2.362 3.208 1.361
25SOL HW3 339 2.329 3.238 1.216
25SOL MW4 340 2.397 3.250 1.282
26SOL OW 341 6.770 4.605 3.023
26SOL HW2 342 6.846 4.662 3.030
26SOL HW3 343 6.768 4.557 3.106
26SOL MW4 344 6.770 4.605 3.023
27SOL OW 345 5.661 2.565 2.929
27SOL HW2 346 5.589 2.613 2.970
27SOL HW3 347 5.663 2.599 2.839
27SOL MW4 348 5.661 2.565 2.929
28SOL OW 349 1.302 4.655 0.077
28SOL HW2 350 1.380 4.689 0.122
28SOL HW3 351 1.271 4.584 0.134
28SOL MW4 352 1.302 4.655 0.077
29SOL OW 353 5.202 1.509 1.105
29SOL HW2 354 5.222 1.421 1.137
29SOL HW3 355 5.159 1.552 1.179
29SOL MW4 356 5.202 1.509 1.105
30SOL OW 357 4.606 4.891 1.067
30SOL HW2 358 4.543 4.963 1.060
30SOL HW3 359 4.667 4.906 0.995
30SOL MW4 360 4.606 4.891 1.067
31SOL OW 361 4.232 3.142 2.842
31SOL HW2 362 4.166 3.206 2.815
31SOL HW3 363 4.316 3.183 2.820
31SOL MW4 364 4.232 3.142 2.842
32SOL OW 365 6.453 1.493 3.470
32SOL HW2 366 6.397 1.562 3.506
32SOL HW3 367 6.393 1.420 3.455
32SOL MW4 368 6.453 1.493 3.470
33SOL OW 369 2.243 1.580 1.692
33SOL HW2 370 2.230 1.668 1.730
33SOL HW3 371 2.165 1.532 1.716
33SOL MW4 372 2.243 1.580 1.692
5.1638000 5.1638000 3.6513500 0.0000000 0.0000000 0.0000000 0.0000000 2.5819000 2.5819000
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