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Commit 6e32a9a7 authored by Giovanni Bussi's avatar Giovanni Bussi
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regtest

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regtest/basic/rt-molinfo/h.gro.reference 0 → 100644
+ 152
− 0
View file @ 6e32a9a7
Made with PLUMED t=0.000000
149
1RA5 H5T 1 4.244 3.090 1.918
1RA5 1H5' 4 4.447 3.058 1.901
1RA5 2H5' 5 4.442 3.161 2.051
1RA5 H4' 7 4.607 3.252 1.923
1RA5 H1' 10 4.581 3.395 1.622
1RA5 H8 13 4.267 3.230 1.687
1RA5 H61 18 3.924 3.551 1.479
1RA5 H62 19 3.956 3.710 1.424
1RA5 H2 22 4.388 3.795 1.426
1RA5 H3' 26 4.361 3.427 1.926
1RA5 1H2' 28 4.490 3.578 1.789
1RA5 2HO' 30 4.692 3.470 1.908
2 RG 1H5' 37 4.657 3.685 2.021
2 RG 2H5' 38 4.639 3.797 2.153
2 RG H4' 40 4.656 3.937 1.971
2 RG H1' 43 4.441 3.967 1.702
2 RG H8 46 4.280 3.705 1.918
2 RG H1 52 3.898 4.014 1.508
2 RG H21 55 3.999 4.197 1.440
2 RG H22 56 4.163 4.242 1.476
2 RG H3' 60 4.377 3.932 2.065
2 RG 1H2' 62 4.324 4.101 1.909
2 RG 2HO' 64 4.564 4.189 1.903
3 RC 1H5' 71 4.507 4.321 2.047
3 RC 2H5' 72 4.444 4.425 2.170
3 RC H4' 74 4.353 4.497 1.976
3 RC H1' 77 4.108 4.372 1.788
3 RC H6 80 4.138 4.123 2.063
3 RC H5 82 3.983 3.935 2.052
3 RC H41 85 3.792 3.837 1.948
3 RC H42 86 3.671 3.940 1.873
3 RC H3' 91 4.156 4.389 2.174
3 RC 1H2' 93 3.984 4.452 2.017
3 RC 2HO' 95 4.167 4.646 1.925
4RG3 1H5' 102 4.011 4.757 2.086
4RG3 2H5' 103 3.990 4.857 2.226
4RG3 H4' 105 3.795 4.853 2.080
4RG3 H1' 108 3.581 4.676 2.079
4RG3 H8 111 3.793 4.382 2.219
4RG3 H1 117 3.286 4.182 1.879
4RG3 H21 120 3.175 4.372 1.801
4RG3 H22 121 3.227 4.525 1.862
4RG3 H3' 125 3.793 4.800 2.357
4RG3 1H2' 127 3.725 4.582 2.328
4RG3 2HO' 129 3.516 4.575 2.391
4RG3 H3T 131 3.572 4.861 2.319
1RC5 H5T 132 2.634 3.727 1.763
1RC5 1H5' 135 2.466 3.850 1.706
1RC5 2H5' 136 2.522 3.834 1.539
1RC5 H4' 138 2.549 4.070 1.616
1RC5 H1' 141 2.813 4.198 1.779
1RC5 H6 144 2.820 3.836 1.799
1RC5 H5 146 3.014 3.727 1.889
1RC5 H41 149 3.242 3.780 1.998
1RC5 H42 150 3.325 3.917 1.969
1RC5 H3' 155 2.805 3.914 1.543
1RC5 1H2' 157 2.914 4.128 1.543
1RC5 2HO' 159 2.701 4.227 1.468
2 RG 1H5' 166 2.814 4.253 1.243
2 RG 2H5' 167 2.901 4.162 1.114
2 RG H4' 169 2.994 4.383 1.214
2 RG H1' 172 3.221 4.359 1.462
2 RG H8 175 3.112 4.001 1.420
2 RG H1 181 3.654 4.117 1.746
2 RG H21 184 3.716 4.316 1.706
2 RG H22 185 3.629 4.427 1.598
2 RG H3' 189 3.147 4.136 1.165
2 RG 1H2' 191 3.352 4.231 1.248
2 RG 2HO' 193 3.371 4.444 1.262
3 RC 1H5' 200 3.368 4.490 0.951
3 RC 2H5' 201 3.461 4.427 0.824
3 RC H4' 203 3.579 4.546 1.014
3 RC H1' 206 3.695 4.426 1.276
3 RC H6 209 3.508 4.149 1.112
3 RC H5 211 3.500 3.931 1.213
3 RC H41 214 3.571 3.795 1.407
3 RC H42 215 3.695 3.843 1.514
3 RC H3' 220 3.675 4.281 0.916
3 RC 1H2' 222 3.845 4.288 1.081
3 RC 2HO' 224 3.837 4.544 1.029
4RU3 1H5' 231 4.045 4.540 0.941
4RU3 2H5' 232 4.111 4.523 0.780
4RU3 H4' 234 4.289 4.471 0.924
4RU3 H1' 237 4.331 4.253 1.155
4RU3 H6 240 4.024 4.172 0.967
4RU3 H5 242 3.860 4.011 1.063
4RU3 H3 246 4.156 3.880 1.323
4RU3 H3' 250 4.163 4.214 0.820
4RU3 1H2' 252 4.343 4.103 0.931
4RU3 2HO' 254 4.496 4.267 0.866
4RU3 H3T 256 4.281 4.267 0.667
5SOL HW2 258 4.221 1.026 1.891
5SOL HW3 259 4.077 1.063 1.919
6SOL HW2 262 2.671 1.886 0.170
6SOL HW3 263 2.568 1.995 0.147
7SOL HW2 266 2.769 1.694 3.332
7SOL HW3 267 2.913 1.714 3.375
8SOL HW2 270 3.646 2.126 3.201
8SOL HW3 271 3.597 1.983 3.199
9SOL HW2 274 2.426 0.171 0.510
9SOL HW3 275 2.458 0.029 0.550
10SOL HW2 278 3.336 3.782 3.603
10SOL HW3 279 3.197 3.739 3.560
11SOL HW2 282 1.097 4.926 0.357
11SOL HW3 283 1.179 5.048 0.319
12SOL HW2 286 4.023 3.483 2.321
12SOL HW3 287 4.140 3.480 2.417
13SOL HW2 290 3.411 3.941 0.061
13SOL HW3 291 3.290 3.970 -0.026
14SOL HW2 294 5.779 1.498 3.193
14SOL HW3 295 5.903 1.575 3.154
15SOL HW2 298 4.077 0.333 0.635
15SOL HW3 299 4.160 0.239 0.720
16SOL HW2 302 1.758 4.200 0.573
16SOL HW3 303 1.607 4.197 0.585
17SOL HW2 306 4.022 1.932 1.058
17SOL HW3 307 4.084 1.822 0.974
18SOL HW2 310 1.051 4.827 0.869
18SOL HW3 311 0.978 4.954 0.830
19SOL HW2 314 3.819 3.141 0.592
19SOL HW3 315 3.710 3.056 0.531
20SOL HW2 318 5.532 2.279 3.072
20SOL HW3 319 5.483 2.370 2.962
21SOL HW2 322 3.413 1.434 2.620
21SOL HW3 323 3.265 1.405 2.634
22SOL HW2 326 5.090 0.957 1.066
22SOL HW3 327 5.242 0.963 1.067
23SOL HW2 330 1.536 5.014 0.217
23SOL HW3 331 1.645 4.954 0.304
24SOL HW2 334 3.360 0.368 1.166
24SOL HW3 335 3.432 0.270 1.077
25SOL HW2 338 2.362 3.208 1.361
25SOL HW3 339 2.329 3.238 1.216
26SOL HW2 342 6.846 4.662 3.030
26SOL HW3 343 6.768 4.557 3.106
27SOL HW2 346 5.589 2.613 2.970
27SOL HW3 347 5.663 2.599 2.839
28SOL HW2 350 1.380 4.689 0.122
28SOL HW3 351 1.271 4.584 0.134
29SOL HW2 354 5.222 1.421 1.137
29SOL HW3 355 5.159 1.552 1.179
30SOL HW2 358 4.543 4.963 1.060
30SOL HW3 359 4.667 4.906 0.995
31SOL HW2 362 4.166 3.206 2.815
31SOL HW3 363 4.316 3.183 2.820
32SOL HW2 366 6.397 1.562 3.506
32SOL HW3 367 6.393 1.420 3.455
33SOL HW2 370 2.230 1.668 1.730
33SOL HW3 371 2.165 1.532 1.716
5.1638000 5.1638000 3.6513500 0.0000000 0.0000000 0.0000000 0.0000000 2.5819000 2.5819000
regtest/basic/rt-molinfo/nh.gro.reference 0 → 100644
+ 244
− 0
View file @ 6e32a9a7
Made with PLUMED t=0.000000
241
1RA5 O5' 2 4.284 3.177 1.930
1RA5 C5' 3 4.423 3.155 1.944
1RA5 C4' 6 4.507 3.266 1.882
1RA5 O4' 8 4.509 3.257 1.742
1RA5 C1' 9 4.493 3.385 1.685
1RA5 N9 11 4.355 3.414 1.644
1RA5 C8 12 4.248 3.329 1.648
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 N1 20 4.191 3.718 1.435
1RA5 C2 21 4.320 3.720 1.464
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 C2' 27 4.530 3.477 1.801
1RA5 O2' 29 4.670 3.472 1.815
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 C4' 39 4.566 3.876 1.968
2 RG O4' 41 4.519 3.839 1.840
2 RG C1' 42 4.422 3.935 1.804
2 RG N9 44 4.285 3.882 1.794
2 RG C8 45 4.226 3.776 1.857
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 C2 53 4.095 4.063 1.556
2 RG N2 54 4.089 4.175 1.482
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 C2' 61 4.423 4.057 1.896
2 RG O2' 63 4.524 4.135 1.835
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 C4' 73 4.305 4.405 2.010
3 RC O4' 75 4.248 4.312 1.921
3 RC C1' 76 4.115 4.348 1.894
3 RC N1 78 4.020 4.239 1.925
3 RC C6 79 4.048 4.130 2.003
3 RC C5 81 3.962 4.027 1.999
3 RC C4 83 3.843 4.033 1.919
3 RC N4 84 3.759 3.929 1.921
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 C2' 92 4.085 4.470 1.980
3 RC O2' 94 4.098 4.585 1.899
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 C4' 104 3.814 4.767 2.143
4RG3 O4' 106 3.779 4.646 2.079
4RG3 C1' 107 3.652 4.611 2.130
4RG3 N9 109 3.625 4.467 2.114
4RG3 C8 110 3.703 4.364 2.161
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 C2 118 3.343 4.373 1.926
4RG3 N2 119 3.244 4.425 1.852
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 C2' 126 3.657 4.651 2.278
4RG3 O2' 128 3.531 4.656 2.342
4RG3 O3' 130 3.637 4.890 2.255
1RC5 O5' 133 2.636 3.747 1.669
1RC5 C5' 134 2.553 3.857 1.641
1RC5 C4' 137 2.622 3.993 1.640
1RC5 O4' 139 2.675 4.045 1.760
1RC5 C1' 140 2.802 4.099 1.733
1RC5 N1 142 2.920 4.024 1.779
1RC5 C6 143 2.911 3.891 1.812
1RC5 C5 145 3.023 3.830 1.857
1RC5 C4 147 3.138 3.912 1.878
1RC5 N4 148 3.247 3.861 1.938
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 C2' 156 2.813 4.120 1.582
1RC5 O2' 158 2.747 4.241 1.551
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 C4' 168 3.018 4.280 1.244
2 RG O4' 170 3.054 4.277 1.380
2 RG C1' 171 3.194 4.278 1.393
2 RG N9 173 3.245 4.158 1.461
2 RG C8 174 3.203 4.028 1.471
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 C2 182 3.539 4.248 1.636
2 RG N2 183 3.637 4.339 1.648
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 C2' 190 3.261 4.291 1.256
2 RG O2' 192 3.281 4.428 1.230
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 C4' 202 3.566 4.437 1.012
3 RC O4' 204 3.547 4.388 1.143
3 RC C1' 205 3.675 4.358 1.193
3 RC N1 207 3.668 4.218 1.238
3 RC C6 208 3.582 4.125 1.188
3 RC C5 210 3.577 4.001 1.241
3 RC C4 212 3.657 3.972 1.356
3 RC N4 213 3.642 3.862 1.431
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 C2' 221 3.777 4.373 1.080
3 RC O2' 223 3.848 4.491 1.108
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 C4' 233 4.206 4.401 0.932
4RU3 O4' 235 4.184 4.357 1.065
4RU3 C1' 236 4.260 4.239 1.075
4RU3 N1 238 4.174 4.122 1.103
4RU3 C6 239 4.050 4.105 1.048
4RU3 C5 241 3.961 4.019 1.100
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 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 C2' 251 4.340 4.210 0.948
4RU3 O2' 253 4.472 4.258 0.958
4RU3 O3' 255 4.325 4.314 0.738
5SOL OW 257 4.162 1.101 1.896
5SOL MW4 260 4.162 1.101 1.896
6SOL OW 261 2.661 1.981 0.167
6SOL MW4 264 2.661 1.981 0.167
7SOL OW 265 2.827 1.758 3.373
7SOL MW4 268 2.827 1.758 3.373
8SOL OW 269 3.674 2.036 3.220
8SOL MW4 272 3.674 2.036 3.220
9SOL OW 273 2.398 0.101 0.569
9SOL MW4 276 2.398 0.101 0.569
10SOL OW 277 3.266 3.721 3.625
10SOL MW4 280 3.266 3.721 3.625
11SOL OW 281 1.089 5.019 0.333
11SOL MW4 284 1.089 5.019 0.333
12SOL OW 285 4.056 3.437 2.398
12SOL MW4 288 4.056 3.437 2.398
13SOL OW 289 3.318 3.921 0.051
13SOL MW4 292 3.318 3.921 0.051
14SOL OW 293 5.842 1.508 3.122
14SOL MW4 296 5.842 1.508 3.122
15SOL OW 297 4.099 0.240 0.647
15SOL MW4 300 4.099 0.240 0.647
16SOL OW 301 1.683 4.252 0.604
16SOL MW4 304 1.683 4.252 0.604
17SOL OW 305 4.025 1.837 1.048
17SOL MW4 308 4.025 1.837 1.048
18SOL OW 309 1.037 4.918 0.896
18SOL MW4 312 1.037 4.918 0.896
19SOL OW 313 3.750 3.079 0.615
19SOL MW4 316 3.750 3.079 0.615
20SOL OW 317 5.473 2.352 3.056
20SOL MW4 320 5.473 2.352 3.056
21SOL OW 321 3.327 1.472 2.603
21SOL MW4 324 3.327 1.472 2.603
22SOL OW 325 5.165 0.979 1.122
22SOL MW4 328 5.165 0.979 1.122
23SOL OW 329 1.631 5.010 0.227
23SOL MW4 332 1.631 5.010 0.227
24SOL OW 333 3.388 0.355 1.076
24SOL MW4 336 3.388 0.355 1.076
25SOL OW 337 2.397 3.250 1.282
25SOL MW4 340 2.397 3.250 1.282
26SOL OW 341 6.770 4.605 3.023
26SOL MW4 344 6.770 4.605 3.023
27SOL OW 345 5.661 2.565 2.929
27SOL MW4 348 5.661 2.565 2.929
28SOL OW 349 1.302 4.655 0.077
28SOL MW4 352 1.302 4.655 0.077
29SOL OW 353 5.202 1.509 1.105
29SOL MW4 356 5.202 1.509 1.105
30SOL OW 357 4.606 4.891 1.067
30SOL MW4 360 4.606 4.891 1.067
31SOL OW 361 4.232 3.142 2.842
31SOL MW4 364 4.232 3.142 2.842
32SOL OW 365 6.453 1.493 3.470
32SOL MW4 368 6.453 1.493 3.470
33SOL OW 369 2.243 1.580 1.692
33SOL MW4 372 2.243 1.580 1.692
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/plumed.dat
+ 2
− 0
View file @ 6e32a9a7
...@@ -4,3 +4,5 @@ DUMPATOMS ATOMS=@water FILE=water.gro ...@@ -4,3 +4,5 @@ DUMPATOMS ATOMS=@water FILE=water.gro
DUMPATOMS ATOMS=@ions FILE=ions.gro DUMPATOMS ATOMS=@ions FILE=ions.gro
# notice that here water is labeled as chain C: # notice that here water is labeled as chain C:
DUMPATOMS ATOMS=@OW-C8 FILE=oneox.gro DUMPATOMS ATOMS=@OW-C8 FILE=oneox.gro
DUMPATOMS ATOMS=@hydrogens FILE=h.gro
DUMPATOMS ATOMS=@nonhydrogens FILE=nh.gro
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