diff --git a/regtest/isdb/rt-emmi-mpi/COLVAR.reference b/regtest/isdb/rt-emmi-mpi/COLVAR.reference index 69cbab7ea55feb90a6b96d9e4aa46bcd13c75e89..a486ffe10b39bb0e0c48f4f5a57def98bc764e87 100644 --- a/regtest/isdb/rt-emmi-mpi/COLVAR.reference +++ b/regtest/isdb/rt-emmi-mpi/COLVAR.reference @@ -1,2 +1,2 @@ -#! FIELDS time gmm.scoreb gmmnd.scoreb - 0.000000 -8074.612501 -8074.612501 +#! FIELDS time gmm.scoreb + 0.000000 -8074.612501 diff --git a/regtest/isdb/rt-emmi-mpi/deriva.reference b/regtest/isdb/rt-emmi-mpi/deriva.reference index 17662146d2b3ff94de5da9ca4724171abf73c004..983fe03882be1d8f0d7ac3a137cb71418b6b9434 100644 --- a/regtest/isdb/rt-emmi-mpi/deriva.reference +++ b/regtest/isdb/rt-emmi-mpi/deriva.reference @@ -1,1816 +1,1816 @@ -#! FIELDS time parameter gmm.scoreb gmmnd.scoreb - 0.000000 0 0.0000 0.0000 - 0.000000 1 0.0000 0.0000 - 0.000000 2 0.0000 0.0000 - 0.000000 3 0.4265 0.4265 - 0.000000 4 -0.3462 -0.3462 - 0.000000 5 -0.6053 -0.6053 - 0.000000 6 0.2449 0.2449 - 0.000000 7 -1.0750 -1.0750 - 0.000000 8 -0.7018 -0.7017 - 0.000000 9 1.4531 1.4531 - 0.000000 10 -2.8965 -2.8964 - 0.000000 11 -0.0295 -0.0295 - 0.000000 12 22.5451 22.5450 - 0.000000 13 -36.7460 -36.7460 - 0.000000 14 0.0691 0.0692 - 0.000000 15 -2.2477 -2.2476 - 0.000000 16 -15.5654 -15.5654 - 0.000000 17 -1.9255 -1.9254 - 0.000000 18 -0.9878 -0.9879 - 0.000000 19 0.5848 0.5848 - 0.000000 20 -1.8656 -1.8656 - 0.000000 21 -1.3676 -1.3676 - 0.000000 22 0.6044 0.6043 - 0.000000 23 -2.5981 -2.5981 - 0.000000 24 1.2648 1.2648 - 0.000000 25 0.5538 0.5538 - 0.000000 26 -1.4051 -1.4052 - 0.000000 27 -3.9988 -3.9988 - 0.000000 28 -3.4430 -3.4431 - 0.000000 29 -7.2292 -7.2292 - 0.000000 30 -0.3135 -0.3135 - 0.000000 31 -3.1298 -3.1298 - 0.000000 32 -4.2005 -4.2006 - 0.000000 33 10.6984 10.6984 - 0.000000 34 -10.2392 -10.2392 - 0.000000 35 2.1217 2.1217 - 0.000000 36 13.4565 13.4565 - 0.000000 37 6.8576 6.8576 - 0.000000 38 -1.3589 -1.3589 - 0.000000 39 9.1959 9.1959 - 0.000000 40 9.2644 9.2643 - 0.000000 41 -3.8475 -3.8476 - 0.000000 42 -7.7308 -7.7308 - 0.000000 43 17.4201 17.4202 - 0.000000 44 -1.5666 -1.5666 - 0.000000 45 -5.3046 -5.3046 - 0.000000 46 -11.6829 -11.6829 - 0.000000 47 -6.3624 -6.3624 - 0.000000 48 14.8472 14.8472 - 0.000000 49 -3.5413 -3.5412 - 0.000000 50 -3.2741 -3.2741 - 0.000000 51 -16.5673 -16.5673 - 0.000000 52 -31.3964 -31.3963 - 0.000000 53 6.9504 6.9504 - 0.000000 54 -12.1523 -12.1523 - 0.000000 55 -9.5808 -9.5807 - 0.000000 56 12.0883 12.0884 - 0.000000 57 -7.1451 -7.1451 - 0.000000 58 -10.9769 -10.9768 - 0.000000 59 -1.0498 -1.0497 - 0.000000 60 -10.2753 -10.2753 - 0.000000 61 -5.3340 -5.3340 - 0.000000 62 4.4070 4.4070 - 0.000000 63 0.8514 0.8513 - 0.000000 64 4.5941 4.5940 - 0.000000 65 3.5116 3.5116 - 0.000000 66 4.0659 4.0658 - 0.000000 67 1.4537 1.4537 - 0.000000 68 5.1276 5.1276 - 0.000000 69 -11.3025 -11.3024 - 0.000000 70 8.7283 8.7284 - 0.000000 71 9.6509 9.6509 - 0.000000 72 -3.5723 -3.5723 - 0.000000 73 16.8145 16.8146 - 0.000000 74 6.7138 6.7139 - 0.000000 75 2.0257 2.0257 - 0.000000 76 -3.7237 -3.7238 - 0.000000 77 -8.4542 -8.4543 - 0.000000 78 -5.8176 -5.8176 - 0.000000 79 -4.8688 -4.8688 - 0.000000 80 -11.4744 -11.4744 - 0.000000 81 5.1391 5.1390 - 0.000000 82 13.4461 13.4460 - 0.000000 83 -3.9943 -3.9942 - 0.000000 84 40.6182 40.6182 - 0.000000 85 34.1332 34.1330 - 0.000000 86 3.0008 3.0008 - 0.000000 87 -10.1792 -10.1793 - 0.000000 88 47.6467 47.6466 - 0.000000 89 28.4092 28.4091 - 0.000000 90 -43.8551 -43.8551 - 0.000000 91 29.4349 29.4349 - 0.000000 92 -27.3742 -27.3743 - 0.000000 93 -7.7880 -7.7880 - 0.000000 94 14.4230 14.4230 - 0.000000 95 -20.8107 -20.8107 - 0.000000 96 3.1915 3.1915 - 0.000000 97 9.5419 9.5418 - 0.000000 98 -10.8971 -10.8971 - 0.000000 99 12.0875 12.0875 - 0.000000 100 10.8108 10.8107 - 0.000000 101 -9.9474 -9.9474 - 0.000000 102 -18.3409 -18.3409 - 0.000000 103 -26.7220 -26.7220 - 0.000000 104 -4.5474 -4.5475 - 0.000000 105 -8.7978 -8.7978 - 0.000000 106 -20.6923 -20.6923 - 0.000000 107 8.6441 8.6440 - 0.000000 108 -1.5659 -1.5659 - 0.000000 109 -37.6771 -37.6772 - 0.000000 110 -28.4683 -28.4684 - 0.000000 111 31.5280 31.5281 - 0.000000 112 -44.9876 -44.9876 - 0.000000 113 -16.2540 -16.2538 - 0.000000 114 19.7047 19.7048 - 0.000000 115 -17.4834 -17.4834 - 0.000000 116 -10.7271 -10.7272 - 0.000000 117 9.5500 9.5501 - 0.000000 118 -10.4415 -10.4415 - 0.000000 119 -6.7648 -6.7648 - 0.000000 120 7.5547 7.5547 - 0.000000 121 0.1091 0.1091 - 0.000000 122 1.9557 1.9559 - 0.000000 123 23.0752 23.0753 - 0.000000 124 23.4173 23.4173 - 0.000000 125 -17.3465 -17.3465 - 0.000000 126 16.2399 16.2399 - 0.000000 127 36.8919 36.8919 - 0.000000 128 -23.6652 -23.6652 - 0.000000 129 -16.2364 -16.2365 - 0.000000 130 8.7124 8.7124 - 0.000000 131 11.0271 11.0271 - 0.000000 132 -32.5206 -32.5207 - 0.000000 133 13.8628 13.8629 - 0.000000 134 -11.2509 -11.2509 - 0.000000 135 -36.5114 -36.5114 - 0.000000 136 5.6589 5.6588 - 0.000000 137 -10.1820 -10.1819 - 0.000000 138 -12.9433 -12.9434 - 0.000000 139 4.7530 4.7530 - 0.000000 140 -4.4366 -4.4367 - 0.000000 141 -2.9657 -2.9656 - 0.000000 142 -0.9876 -0.9875 - 0.000000 143 -3.4009 -3.4010 - 0.000000 144 0.8625 0.8625 - 0.000000 145 3.9416 3.9415 - 0.000000 146 0.4441 0.4441 - 0.000000 147 -0.4438 -0.4438 - 0.000000 148 0.9465 0.9465 - 0.000000 149 0.2135 0.2135 - 0.000000 150 28.2432 28.2432 - 0.000000 151 0.3163 0.3164 - 0.000000 152 39.6974 39.6974 - 0.000000 153 16.0787 16.0788 - 0.000000 154 -7.6665 -7.6665 - 0.000000 155 34.2164 34.2164 - 0.000000 156 30.7774 30.7773 - 0.000000 157 16.5451 16.5452 - 0.000000 158 15.7472 15.7473 - 0.000000 159 7.7333 7.7333 - 0.000000 160 -10.8900 -10.8901 - 0.000000 161 -6.9836 -6.9836 - 0.000000 162 3.7574 3.7574 - 0.000000 163 -7.0397 -7.0397 - 0.000000 164 -7.5946 -7.5947 - 0.000000 165 2.0434 2.0435 - 0.000000 166 -1.0893 -1.0893 - 0.000000 167 0.2010 0.2010 - 0.000000 168 4.1607 4.1607 - 0.000000 169 -3.5083 -3.5082 - 0.000000 170 -2.5666 -2.5666 - 0.000000 171 -10.1585 -10.1586 - 0.000000 172 -45.6000 -45.6000 - 0.000000 173 -7.9851 -7.9851 - 0.000000 174 -22.5260 -22.5261 - 0.000000 175 -6.5697 -6.5698 - 0.000000 176 -21.2375 -21.2375 - 0.000000 177 7.4035 7.4035 - 0.000000 178 -52.9737 -52.9736 - 0.000000 179 35.5269 35.5270 - 0.000000 180 6.0941 6.0940 - 0.000000 181 -15.8006 -15.8006 - 0.000000 182 55.2720 55.2720 - 0.000000 183 5.5652 5.5651 - 0.000000 184 -2.3844 -2.3845 - 0.000000 185 9.8811 9.8810 - 0.000000 186 3.3491 3.3491 - 0.000000 187 -0.5831 -0.5831 - 0.000000 188 1.5426 1.5426 - 0.000000 189 5.4470 5.4470 - 0.000000 190 -1.9913 -1.9914 - 0.000000 191 1.1889 1.1890 - 0.000000 192 0.0000 0.0000 - 0.000000 193 0.0000 0.0000 - 0.000000 194 0.0000 0.0000 - 0.000000 195 -6.4313 -6.4313 - 0.000000 196 41.9885 41.9885 - 0.000000 197 71.2600 71.2599 - 0.000000 198 1.2212 1.2212 - 0.000000 199 17.2933 17.2933 - 0.000000 200 8.5362 8.5361 - 0.000000 201 60.5176 60.5176 - 0.000000 202 91.0138 91.0137 - 0.000000 203 39.8862 39.8861 - 0.000000 204 11.6044 11.6044 - 0.000000 205 28.5109 28.5110 - 0.000000 206 -10.1782 -10.1781 - 0.000000 207 12.7524 12.7524 - 0.000000 208 3.9579 3.9579 - 0.000000 209 -5.5112 -5.5112 - 0.000000 210 6.8362 6.8361 - 0.000000 211 -2.1406 -2.1406 - 0.000000 212 -2.7545 -2.7545 - 0.000000 213 10.5909 10.5909 - 0.000000 214 -2.3892 -2.3892 - 0.000000 215 8.1727 8.1727 - 0.000000 216 6.9512 6.9511 - 0.000000 217 11.4271 11.4271 - 0.000000 218 8.9470 8.9469 - 0.000000 219 16.0579 16.0579 - 0.000000 220 7.0299 7.0299 - 0.000000 221 2.2510 2.2511 - 0.000000 222 -14.8734 -14.8734 - 0.000000 223 2.5350 2.5350 - 0.000000 224 15.2966 15.2964 - 0.000000 225 -27.0143 -27.0143 - 0.000000 226 -8.1155 -8.1155 - 0.000000 227 12.5943 12.5942 - 0.000000 228 -33.5928 -33.5928 - 0.000000 229 10.5429 10.5428 - 0.000000 230 -4.5147 -4.5147 - 0.000000 231 -11.4123 -11.4122 - 0.000000 232 5.2814 5.2815 - 0.000000 233 -4.5255 -4.5255 - 0.000000 234 -12.1457 -12.1456 - 0.000000 235 16.4470 16.4471 - 0.000000 236 -17.8509 -17.8509 - 0.000000 237 4.0304 4.0303 - 0.000000 238 19.4959 19.4959 - 0.000000 239 -27.5122 -27.5122 - 0.000000 240 12.4733 12.4734 - 0.000000 241 5.4993 5.4995 - 0.000000 242 -16.8439 -16.8438 - 0.000000 243 7.6561 7.6561 - 0.000000 244 7.8742 7.8742 - 0.000000 245 -6.8840 -6.8840 - 0.000000 246 -2.8252 -2.8252 - 0.000000 247 0.4105 0.4106 - 0.000000 248 -5.7128 -5.7127 - 0.000000 249 -1.9454 -1.9454 - 0.000000 250 4.7200 4.7201 - 0.000000 251 -6.5885 -6.5884 - 0.000000 252 1.0214 1.0214 - 0.000000 253 3.2838 3.2839 - 0.000000 254 -3.7456 -3.7456 - 0.000000 255 -10.4027 -10.4027 - 0.000000 256 5.7487 5.7487 - 0.000000 257 -11.4051 -11.4052 - 0.000000 258 -0.6850 -0.6849 - 0.000000 259 -20.7160 -20.7161 - 0.000000 260 17.0971 17.0972 - 0.000000 261 -14.7833 -14.7834 - 0.000000 262 8.9278 8.9277 - 0.000000 263 -22.2681 -22.2681 - 0.000000 264 -8.8981 -8.8981 - 0.000000 265 -4.1018 -4.1017 - 0.000000 266 -14.0503 -14.0503 - 0.000000 267 -3.2261 -3.2261 - 0.000000 268 -0.0668 -0.0668 - 0.000000 269 -5.5198 -5.5198 - 0.000000 270 -0.9498 -0.9498 - 0.000000 271 3.5774 3.5773 - 0.000000 272 -1.7089 -1.7090 - 0.000000 273 -6.1323 -6.1323 - 0.000000 274 0.6261 0.6261 - 0.000000 275 -5.1875 -5.1875 - 0.000000 276 -5.7439 -5.7438 - 0.000000 277 -1.3194 -1.3194 - 0.000000 278 -8.9958 -8.9958 - 0.000000 279 -0.9359 -0.9359 - 0.000000 280 0.1306 0.1306 - 0.000000 281 -1.8400 -1.8400 - 0.000000 282 -10.6923 -10.6921 - 0.000000 283 5.0473 5.0473 - 0.000000 284 -6.0698 -6.0697 - 0.000000 285 -12.3699 -12.3698 - 0.000000 286 9.9453 9.9453 - 0.000000 287 -5.8020 -5.8020 - 0.000000 288 7.0585 7.0585 - 0.000000 289 4.0800 4.0800 - 0.000000 290 -2.8977 -2.8976 - 0.000000 291 11.1325 11.1325 - 0.000000 292 7.3915 7.3915 - 0.000000 293 1.8137 1.8137 - 0.000000 294 14.8842 14.8843 - 0.000000 295 6.7233 6.7233 - 0.000000 296 -3.6951 -3.6951 - 0.000000 297 4.6893 4.6893 - 0.000000 298 3.3809 3.3809 - 0.000000 299 -2.9577 -2.9577 - 0.000000 300 -11.1811 -11.1811 - 0.000000 301 0.6304 0.6304 - 0.000000 302 -2.4450 -2.4450 - 0.000000 303 -0.6346 -0.6346 - 0.000000 304 3.4523 3.4523 - 0.000000 305 -4.8118 -4.8120 - 0.000000 306 -6.8977 -6.8976 - 0.000000 307 -1.3304 -1.3304 - 0.000000 308 -1.8782 -1.8782 - 0.000000 309 3.4074 3.4074 - 0.000000 310 4.1349 4.1348 - 0.000000 311 5.4572 5.4572 - 0.000000 312 4.6899 4.6899 - 0.000000 313 12.0772 12.0771 - 0.000000 314 7.1797 7.1796 - 0.000000 315 -1.3684 -1.3684 - 0.000000 316 5.8956 5.8956 - 0.000000 317 2.4509 2.4509 - 0.000000 318 5.6658 5.6657 - 0.000000 319 6.8743 6.8743 - 0.000000 320 0.2769 0.2769 - 0.000000 321 5.9560 5.9560 - 0.000000 322 2.8304 2.8304 - 0.000000 323 1.8809 1.8810 - 0.000000 324 0.1909 0.1909 - 0.000000 325 -0.1873 -0.1873 - 0.000000 326 -1.9887 -1.9887 - 0.000000 327 10.5243 10.5243 - 0.000000 328 5.0693 5.0695 - 0.000000 329 4.4953 4.4954 - 0.000000 330 3.4234 3.4234 - 0.000000 331 0.5556 0.5557 - 0.000000 332 -6.5592 -6.5591 - 0.000000 333 -2.8694 -2.8693 - 0.000000 334 -6.2534 -6.2532 - 0.000000 335 1.9843 1.9844 - 0.000000 336 -8.2675 -8.2676 - 0.000000 337 -2.5661 -2.5662 - 0.000000 338 4.5142 4.5142 - 0.000000 339 -3.7825 -3.7825 - 0.000000 340 -4.5533 -4.5533 - 0.000000 341 8.2791 8.2791 - 0.000000 342 -4.7198 -4.7198 - 0.000000 343 3.4084 3.4085 - 0.000000 344 4.2872 4.2872 - 0.000000 345 11.0382 11.0381 - 0.000000 346 -3.7262 -3.7263 - 0.000000 347 -6.3818 -6.3818 - 0.000000 348 4.7317 4.7316 - 0.000000 349 -9.8307 -9.8307 - 0.000000 350 -13.7292 -13.7292 - 0.000000 351 0.1877 0.1876 - 0.000000 352 -0.3292 -0.3293 - 0.000000 353 -2.4552 -2.4553 - 0.000000 354 -0.4996 -0.4997 - 0.000000 355 -0.5729 -0.5729 - 0.000000 356 -1.5891 -1.5892 - 0.000000 357 -3.3503 -3.3503 - 0.000000 358 -0.7960 -0.7960 - 0.000000 359 -0.9662 -0.9662 - 0.000000 360 -1.7872 -1.7872 - 0.000000 361 0.7627 0.7627 - 0.000000 362 -0.4482 -0.4482 - 0.000000 363 -0.7689 -0.7689 - 0.000000 364 0.6691 0.6690 - 0.000000 365 -0.7422 -0.7422 - 0.000000 366 -0.4468 -0.4468 - 0.000000 367 1.1775 1.1775 - 0.000000 368 -1.2833 -1.2833 - 0.000000 369 -0.0115 -0.0115 - 0.000000 370 0.0157 0.0157 - 0.000000 371 -0.0201 -0.0201 - 0.000000 372 0.6289 0.6289 - 0.000000 373 0.0251 0.0251 - 0.000000 374 -1.1615 -1.1616 - 0.000000 375 0.0000 0.0000 - 0.000000 376 0.0000 0.0000 - 0.000000 377 0.0000 0.0000 - 0.000000 378 1.7166 1.7166 - 0.000000 379 -0.1886 -0.1887 - 0.000000 380 -2.4838 -2.4838 - 0.000000 381 1.2909 1.2909 - 0.000000 382 -0.6502 -0.6502 - 0.000000 383 -2.9604 -2.9604 - 0.000000 384 1.5583 1.5582 - 0.000000 385 -1.0341 -1.0341 - 0.000000 386 -3.6449 -3.6450 - 0.000000 387 0.1893 0.1893 - 0.000000 388 -0.1363 -0.1364 - 0.000000 389 -0.3956 -0.3956 - 0.000000 390 4.5936 4.5936 - 0.000000 391 -5.6970 -5.6970 - 0.000000 392 -10.6177 -10.6177 - 0.000000 393 -0.1250 -0.1251 - 0.000000 394 -2.2454 -2.2454 - 0.000000 395 -5.0404 -5.0404 - 0.000000 396 -0.4802 -0.4803 - 0.000000 397 -4.9771 -4.9772 - 0.000000 398 -2.6873 -2.6874 - 0.000000 399 -2.2788 -2.2787 - 0.000000 400 3.2474 3.2474 - 0.000000 401 -1.7188 -1.7188 - 0.000000 402 -4.0017 -4.0017 - 0.000000 403 2.3721 2.3721 - 0.000000 404 -0.9880 -0.9880 - 0.000000 405 -5.8809 -5.8809 - 0.000000 406 -0.2064 -0.2064 - 0.000000 407 -0.9390 -0.9390 - 0.000000 408 -5.9356 -5.9356 - 0.000000 409 -6.9991 -6.9991 - 0.000000 410 0.1705 0.1706 - 0.000000 411 -0.9674 -0.9673 - 0.000000 412 -2.3519 -2.3518 - 0.000000 413 -0.4968 -0.4968 - 0.000000 414 0.0000 0.0000 - 0.000000 415 0.0000 0.0000 - 0.000000 416 0.0000 0.0000 - 0.000000 417 0.0000 0.0000 - 0.000000 418 0.0000 0.0000 - 0.000000 419 0.0000 0.0000 - 0.000000 420 -4.2310 -4.2311 - 0.000000 421 1.5111 1.5110 - 0.000000 422 -4.1635 -4.1635 - 0.000000 423 -7.4850 -7.4850 - 0.000000 424 2.0461 2.0461 - 0.000000 425 -6.7352 -6.7351 - 0.000000 426 -1.0284 -1.0285 - 0.000000 427 0.6885 0.6885 - 0.000000 428 -3.5473 -3.5474 - 0.000000 429 -1.2119 -1.2120 - 0.000000 430 -6.5799 -6.5799 - 0.000000 431 -3.5609 -3.5610 - 0.000000 432 -5.5334 -5.5334 - 0.000000 433 -9.2525 -9.2525 - 0.000000 434 -1.4109 -1.4109 - 0.000000 435 -3.0920 -3.0920 - 0.000000 436 -1.3224 -1.3224 - 0.000000 437 0.7359 0.7358 - 0.000000 438 -4.4101 -4.4102 - 0.000000 439 4.4438 4.4437 - 0.000000 440 -1.1993 -1.1994 - 0.000000 441 -5.7885 -5.7885 - 0.000000 442 -2.8024 -2.8024 - 0.000000 443 -4.3125 -4.3124 - 0.000000 444 -1.8825 -1.8825 - 0.000000 445 -6.2561 -6.2561 - 0.000000 446 -4.0891 -4.0892 - 0.000000 447 -6.3334 -6.3334 - 0.000000 448 -5.7233 -5.7233 - 0.000000 449 -2.1696 -2.1697 - 0.000000 450 -1.2583 -1.2583 - 0.000000 451 -5.1186 -5.1186 - 0.000000 452 -5.0595 -5.0596 - 0.000000 453 -7.9118 -7.9119 - 0.000000 454 -0.7336 -0.7336 - 0.000000 455 -5.7693 -5.7693 - 0.000000 456 -4.2239 -4.2239 - 0.000000 457 -1.4327 -1.4327 - 0.000000 458 -1.3896 -1.3896 - 0.000000 459 3.4318 3.4318 - 0.000000 460 -0.6620 -0.6620 - 0.000000 461 1.5831 1.5832 - 0.000000 462 -0.9655 -0.9655 - 0.000000 463 6.3351 6.3351 - 0.000000 464 -5.7807 -5.7807 - 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848.2481 + 0.000000 1807 2451.9649 + 0.000000 1808 305.2408 + 0.000000 1809 1286.5065 + 0.000000 1810 1622.1277 + 0.000000 1811 374.7142 + 0.000000 1812 433.4478 + 0.000000 1813 1873.6269 + 0.000000 1814 -878.4919 diff --git a/regtest/isdb/rt-emmi-mpi/plumed.dat b/regtest/isdb/rt-emmi-mpi/plumed.dat index f738fb1b6de4048b92e6a6f47eb3ccb39d174339..996e75c793d47afab235fdf40cd2ecf3592cb519 100644 --- a/regtest/isdb/rt-emmi-mpi/plumed.dat +++ b/regtest/isdb/rt-emmi-mpi/plumed.dat @@ -6,8 +6,7 @@ protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H # cryo-EM CV gmm: EMMI NO_AVER NOPBC SIGMA_MEAN=0.01 TEMP=300.0 NL_STRIDE=1 NL_CUTOFF=0.01 ATOMS=protein-h GMM_FILE=1ubq_GMM_PLUMED.dat -gmmnd: EMMI NO_AVER NOPBC SIGMA_MEAN=0.01 TEMP=300.0 NL_STRIDE=1 NL_CUTOFF=0.01 ATOMS=protein-h GMM_FILE=1ubq_GMM_PLUMED.dat NUMERICAL_DERIVATIVES # printout -DUMPDERIVATIVES ARG=gmm.scoreb,gmmnd.scoreb STRIDE=1 FILE=deriva FMT=%8.4f -PRINT ARG=gmm.scoreb,gmmnd.scoreb FILE=COLVAR STRIDE=1 +DUMPDERIVATIVES ARG=gmm.scoreb STRIDE=1 FILE=deriva FMT=%8.4f +PRINT ARG=gmm.scoreb FILE=COLVAR STRIDE=1