// This file is a complete description of the system of water, // oil, and soap (surfactant) . It contains the initial configuration A.SYSTEM SIZE 384 384 B.NUMBER OF ATOMS 1024 C.TYPES OF ATOMS //type, mass, elastic radius, interaction radius 1 1.000000 5.000000 7.000000 //represents an oil monomer, 2 1.000000 5.000000 7.000000 //represents hydrophobic end of surfactant, 3 1.000000 5.000000 7.000000 //represents hydrophilic end of surfactant, 4 1.000000 5.000000 7.000000 //represents water molecule. //Elastic radius is the radius of the atom visible on the screen, //usually it corresponds to the the hard core radius. //interaction radius in the complete file is almost never used, //since each pair of atoms A and B has its own interaction distance //R_AB specified below, however it is safe to make R_A to be half of //of the largest R_AB for particular type A. If this done the program //will try to adjust computational cell size l in a correct way //(see oil.mtx). R_A is also used, to define the maximal //length of the bond between atoms if this bond is not specified //explicitly. See below) // //Next lines specify different pairs of interacting atoms of //different types. Total number of such pairs is m*(m+1)/2. //In this particular case it is 10. Some of these pairs interact //only via hard core repulsion at distance r_AB such pairs we call elastic. //Other pairs interact with transformation of certain amount E_AB //of potential energy into kinetic energy //when the atom centers come at certain interaction distance R_AB. //Such pairs we call non-elastic. First we list non-elastic //pairs then elastic. D.NON-ELASTIC COLLISIONS //pair types A and B, repulsive dist r_AB, interaction distance R_AB, energy E_AB: 1 1 10.000000 14.000000 -1.00000 //oil attracts to oil 1 2 10.000000 20.000000 -2.00000 //oil attracts to hydrophobic 1 3 10.000000 20.000000 2.000000 //oil repulses from hydrophilic 1 4 10.000000 14.000000 1.000000 //oil repulses from water 2 4 10.000000 20.000000 2.000000 //hydrophobic repulses from water 3 4 10.000000 20.000000 -2.00000 //hydrophilic attracts to water E.ELASTIC COLLISIONS //pair types A and B, repulsive dist r_AB 2 2 10.000000 2 3 10.000000 3 3 10.000000 4 4 10.000000 //"water" in our system is just a collection of hard balls. //If some pairs are not listed (i.e. if n_e+n_ne < m*(m+1)/2), //these pairs are by default assumed to be elastic with //repulsive distances r_AB= r_A +r_B. // //Now we come to the point when we must construct molecules from //our atoms. If two atoms of type A and B can be linked together //in a molecule by a chemical bond, we have to specify the minimal //length of the bond d_AB and maximal length of this bond D_AB. F.LINKED PAIRS 1 1 10.000000 14.000000 2 3 10.000000 14.00000 G.REACTIONS H.LIST OF ATOMS //number, type, x, y, z, Vx, Vy, Vz 1 1 176.0739407582531 290.5037295541024 0.0000000000000 0.303137 -0.009445 0.000000 2 1 188.4154037370355 289.2140545793865 0.0000000000000 0.102692 -0.807821 0.000000 3 1 182.8464363002879 280.5182535749695 0.0000000000000 -0.230011 -0.088529 0.000000 4 1 186.8269606314841 268.7249862053894 0.0000000000000 0.404861 -2.087861 0.000000 5 1 248.0108881426360 137.3099121825373 0.0000000000000 -0.774412 0.802042 0.000000 6 1 241.1622515977627 148.3160686997536 0.0000000000000 -0.332535 0.387493 0.000000 7 1 237.3414759262984 136.9701800505561 0.0000000000000 -2.178920 -0.193515 0.000000 8 1 229.2140319949615 143.0595519527245 0.0000000000000 0.820127 -0.637798 0.000000 9 1 197.8753041850831 272.8608780300348 0.0000000000000 0.065910 0.374537 0.000000 10 1 198.9924235672417 284.6515829918113 0.0000000000000 0.467117 -0.107705 0.000000 11 1 208.2669747780265 292.7341623639726 0.0000000000000 0.002496 -0.835568 0.000000 12 1 212.7949311139846 282.5136557961686 0.0000000000000 0.272154 0.157953 0.000000 13 2 306.6351276095242 269.6060694001847 0.0000000000000 -0.979124 -0.816281 0.000000 14 3 316.4992838030400 263.1745679437560 0.0000000000000 0.274445 -0.873948 0.000000 15 2 234.8203307440418 61.0742421622656 0.0000000000000 1.019024 -1.450239 0.000000 16 3 223.9252973480499 53.7310071511658 0.0000000000000 -0.446308 -0.066069 0.000000 17 2 171.4474640389204 38.6455350837462 0.0000000000000 0.343874 0.713418 0.000000 18 3 183.5450260183536 38.0147246799562 0.0000000000000 -0.375316 1.008947 0.000000 19 2 104.5139615081920 45.4893575655169 0.0000000000000 1.271027 0.231734 0.000000 20 3 95.2954792323884 40.4932561267403 0.0000000000000 0.252858 0.046277 0.000000 21 2 62.6330177096009 335.9531489164934 0.0000000000000 1.011627 0.434274 0.000000 22 3 52.1241022360838 338.2114806399846 0.0000000000000 -0.333269 0.240907 0.000000 23 2 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62.3234323752624 0.0000000000000 -0.140733 0.071888 0.000000 1015 4 164.0656552134714 145.5645143075963 0.0000000000000 -0.498046 0.132303 0.000000 1016 4 78.1764549794075 127.2139292099298 0.0000000000000 0.532676 -1.246306 0.000000 1017 4 15.9139492266465 12.8575986165062 0.0000000000000 1.027655 0.611596 0.000000 1018 4 7.5978695833704 368.0356328201834 0.0000000000000 0.204030 0.497451 0.000000 1019 4 68.0778966166820 352.0370268417522 0.0000000000000 0.162361 -0.689337 0.000000 1020 4 340.5288914399291 253.4756206288559 0.0000000000000 0.551882 -0.425273 0.000000 1021 4 188.8030642940236 382.7994511637143 0.0000000000000 0.201507 1.690579 0.000000 1022 4 31.2984170619264 269.1041667799283 0.0000000000000 -1.134464 -0.784181 0.000000 1023 4 355.7921403423623 179.9319399536573 0.0000000000000 -0.043997 -0.104847 0.000000 1024 4 175.6374919477911 93.3951974010690 0.0000000000000 -0.147815 0.169485 0.000000 I.LIST OF BONDS 1 2 2 3 3 4 // 4 5 5 6 6 7 7 8 // 8 9 9 10 10 11 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 64 65 65 66 66 67 // 68 68 68 69 69 70 70 71 // 72 72 72 73 73 74 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 128 129 129 130 130 131 // 132 132 132 133 133 134 134 135 // 136 136 136 137 137 138 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 192 193 193 194 194 195 196 196 196 197 197 198 198 199 200 200 200 201 201 202 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 256 257 257 258 258 259 260 260 260 261 261 262 262 263 264 264 264 265 265 266 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 320 321 321 322 322 323 324 324 324 325 325 326 326 327 328 328 328 329 329 330 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 384 385 385 386 386 387 388 388 388 389 389 390 390 391 392 392 392 393 393 394 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 448 449 449 450 450 451 452 452 452 453 453 454 454 455 456 456 456 457 457 458 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 512 513 513 514 514 515 516 516 516 517 517 518 518 519 520 520 520 521 521 522 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 576 577 577 578 578 579 580 580 580 581 581 582 582 583 584 584 584 585 585 586 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 640 641 641 642 642 643 644 644 644 645 645 646 646 647 648 648 648 649 649 650 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 704 705 705 706 706 707 708 708 708 709 709 710 710 711 712 712 712 713 713 714 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 768 769 769 770 770 771 772 772 772 773 773 774 774 775 776 776 776 777 777 778 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 832 833 833 834 834 835 836 836 836 837 837 838 838 839 840 840 840 841 841 842 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 896 897 897 898 898 899 900 900 900 901 901 902 902 903 904 904 904 905 905 906 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 960 961 961 962 962 963 964 964 964 965 965 966 966 967 968 968 968 969 969 970 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 K.LIST OF PARAMETERS Temperature Average Radius Potential Energy Total Energy