LAMMPS data file created from Tinker water_box.xyz and amoeba_water.prm files 648 atoms 432 bonds 216 angles 2 atom types 1 bond types 1 angle types 0 18.643 xlo xhi 0 18.643 ylo yhi 0 18.643 zlo zhi Masses 1 15.995 2 1.008 Atoms 1 1 1 0 8.679662 7.087692 -0.696862 2 1 2 0 7.809455 6.755792 -0.382259 3 1 2 0 8.722232 6.814243 -1.617561 4 2 1 0 -0.117313 8.244447 6.837616 5 2 2 0 0.216892 7.895445 6.050027 6 2 2 0 0.444268 7.826013 7.530196 7 3 1 0 8.379057 -0.092611 6.814631 8 3 2 0 9.340423 0.098069 6.734062 9 3 2 0 7.939619 0.573676 6.269838 10 4 1 0 6.589952 1.844323 -6.923167 11 4 2 0 5.885429 2.402305 -6.717934 12 4 2 0 6.181533 1.062747 -7.273678 13 5 1 0 7.146600 5.753582 2.331517 14 5 2 0 6.368123 6.126035 2.862678 15 5 2 0 7.025018 6.294645 1.518196 16 6 1 0 -2.426581 -8.504195 -2.504834 17 6 2 0 -1.692063 -8.368252 -3.058292 18 6 2 0 -2.793207 -7.602469 -2.403097 19 7 1 0 -8.038375 -3.605589 2.303691 20 7 2 0 -8.113753 -4.248127 3.018494 21 7 2 0 -7.619392 -2.863004 2.709622 22 8 1 0 -1.480631 8.244085 -8.272215 23 8 2 0 -2.090204 8.687978 -7.676996 24 8 2 0 -0.700878 8.823325 -8.322213 25 9 1 0 -3.741962 -2.777830 -2.326319 26 9 2 0 -4.620456 -2.444778 -2.390519 27 9 2 0 -3.728921 -3.160952 -1.433101 28 10 1 0 -6.467812 -5.265942 0.408263 29 10 2 0 -6.585076 -4.796537 -0.413008 30 10 2 0 -7.021252 -4.752640 1.007958 31 11 1 0 9.273577 5.342431 4.055460 32 11 2 0 8.645939 5.466500 4.837640 33 11 2 0 8.741774 5.686149 3.302820 34 12 1 0 1.830160 4.276731 -6.993499 35 12 2 0 1.703275 5.223773 -6.703852 36 12 2 0 2.408113 3.853447 -6.383339 37 13 1 0 1.964382 6.832988 8.373101 38 13 2 0 2.496135 7.215781 9.056298 39 13 2 0 1.811283 5.905846 8.573539 40 14 1 0 5.405568 4.388994 7.932737 41 14 2 0 5.537380 3.438955 7.781311 42 14 2 0 4.755156 4.734908 7.290617 43 15 1 0 3.229998 2.928417 -1.090650 44 15 2 0 3.931090 3.198265 -1.702769 45 15 2 0 3.004438 3.708969 -0.493266 46 16 1 0 7.462400 5.262829 6.131170 47 16 2 0 8.025650 5.588493 6.881770 48 16 2 0 6.935076 4.455766 6.325405 49 17 1 0 -8.864042 7.023845 -6.659632 50 17 2 0 -8.370939 6.372557 -7.141895 51 17 2 0 -9.489800 7.315873 -7.293125 52 18 1 0 -4.526299 3.549989 8.030031 53 18 2 0 -5.169770 4.224127 7.731323 54 18 2 0 -4.262096 3.801892 8.884875 55 19 1 0 4.823286 -1.386218 4.038464 56 19 2 0 5.493155 -0.669965 4.013081 57 19 2 0 4.187463 -1.101832 3.338433 58 20 1 0 -2.151150 -2.017060 -8.593685 59 20 2 0 -2.475709 -2.320356 -7.783564 60 20 2 0 -2.650484 -2.434614 -9.307384 61 21 1 0 1.944893 4.933226 0.497910 62 21 2 0 2.553221 5.263352 1.205303 63 21 2 0 2.082534 5.590999 -0.202171 64 22 1 0 -6.827006 -5.285917 -2.371899 65 22 2 0 -7.405873 -6.022738 -2.075913 66 22 2 0 -6.398443 -5.453726 -3.235054 67 23 1 0 -8.538047 -7.577917 -1.688532 68 23 2 0 -8.075591 -8.448260 -1.513455 69 23 2 0 -9.389507 -7.836271 -2.051835 70 24 1 0 -6.916556 -1.100882 -5.168782 71 24 2 0 -6.365888 -1.659366 -5.746210 72 24 2 0 -6.538885 -0.249374 -5.325993 73 25 1 0 6.330290 -9.323893 -6.416630 74 25 2 0 7.026026 -9.680578 -7.007727 75 25 2 0 6.812488 -8.683594 -5.925799 76 26 1 0 -2.424345 -5.918126 2.701855 77 26 2 0 -1.613829 -5.486394 2.503024 78 26 2 0 -3.144797 -5.307275 2.618121 79 27 1 0 0.637202 -6.080457 5.849135 80 27 2 0 0.892312 -6.092342 4.907709 81 27 2 0 -0.339074 -5.838972 5.853292 82 28 1 0 5.199216 -2.264918 -0.138343 83 28 2 0 5.802838 -2.788698 -0.697536 84 28 2 0 5.670340 -1.679393 0.462296 85 29 1 0 0.510145 7.629450 4.054500 86 29 2 0 -0.071135 8.146563 3.452959 87 29 2 0 1.464962 7.740819 3.669172 88 30 1 0 3.146724 8.895843 6.526257 89 30 2 0 3.506091 8.599906 7.352942 90 30 2 0 2.145729 8.929622 6.682029 91 31 1 0 7.308541 -8.339335 -2.471342 92 31 2 0 6.562127 -8.180601 -3.062803 93 31 2 0 6.993025 -8.364954 -1.531235 94 32 1 0 -7.530792 1.069683 4.989387 95 32 2 0 -7.565406 1.971422 4.648636 96 32 2 0 -7.938250 0.433547 4.370266 97 33 1 0 4.452035 2.700609 -5.437815 98 33 2 0 4.603326 3.058652 -4.551590 99 33 2 0 4.386453 1.737004 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18 7 1 20 19 21 8 1 23 22 24 9 1 26 25 27 10 1 29 28 30 11 1 32 31 33 12 1 35 34 36 13 1 38 37 39 14 1 41 40 42 15 1 44 43 45 16 1 47 46 48 17 1 50 49 51 18 1 53 52 54 19 1 56 55 57 20 1 59 58 60 21 1 62 61 63 22 1 65 64 66 23 1 68 67 69 24 1 71 70 72 25 1 74 73 75 26 1 77 76 78 27 1 80 79 81 28 1 83 82 84 29 1 86 85 87 30 1 89 88 90 31 1 92 91 93 32 1 95 94 96 33 1 98 97 99 34 1 101 100 102 35 1 104 103 105 36 1 107 106 108 37 1 110 109 111 38 1 113 112 114 39 1 116 115 117 40 1 119 118 120 41 1 122 121 123 42 1 125 124 126 43 1 128 127 129 44 1 131 130 132 45 1 134 133 135 46 1 137 136 138 47 1 140 139 141 48 1 143 142 144 49 1 146 145 147 50 1 149 148 150 51 1 152 151 153 52 1 155 154 156 53 1 158 157 159 54 1 161 160 162 55 1 164 163 165 56 1 167 166 168 57 1 170 169 171 58 1 173 172 174 59 1 176 175 177 60 1 179 178 180 61 1 182 181 183 62 1 185 184 186 63 1 188 187 189 64 1 191 190 192 65 1 194 193 195 66 1 197 196 198 67 1 200 199 201 68 1 203 202 204 69 1 206 205 207 70 1 209 208 210 71 1 212 211 213 72 1 215 214 216 73 1 218 217 219 74 1 221 220 222 75 1 224 223 225 76 1 227 226 228 77 1 230 229 231 78 1 233 232 234 79 1 236 235 237 80 1 239 238 240 81 1 242 241 243 82 1 245 244 246 83 1 248 247 249 84 1 251 250 252 85 1 254 253 255 86 1 257 256 258 87 1 260 259 261 88 1 263 262 264 89 1 266 265 267 90 1 269 268 270 91 1 272 271 273 92 1 275 274 276 93 1 278 277 279 94 1 281 280 282 95 1 284 283 285 96 1 287 286 288 97 1 290 289 291 98 1 293 292 294 99 1 296 295 297 100 1 299 298 300 101 1 302 301 303 102 1 305 304 306 103 1 308 307 309 104 1 311 310 312 105 1 314 313 315 106 1 317 316 318 107 1 320 319 321 108 1 323 322 324 109 1 326 325 327 110 1 329 328 330 111 1 332 331 333 112 1 335 334 336 113 1 338 337 339 114 1 341 340 342 115 1 344 343 345 116 1 347 346 348 117 1 350 349 351 118 1 353 352 354 119 1 356 355 357 120 1 359 358 360 121 1 362 361 363 122 1 365 364 366 123 1 368 367 369 124 1 371 370 372 125 1 374 373 375 126 1 377 376 378 127 1 380 379 381 128 1 383 382 384 129 1 386 385 387 130 1 389 388 390 131 1 392 391 393 132 1 395 394 396 133 1 398 397 399 134 1 401 400 402 135 1 404 403 405 136 1 407 406 408 137 1 410 409 411 138 1 413 412 414 139 1 416 415 417 140 1 419 418 420 141 1 422 421 423 142 1 425 424 426 143 1 428 427 429 144 1 431 430 432 145 1 434 433 435 146 1 437 436 438 147 1 440 439 441 148 1 443 442 444 149 1 446 445 447 150 1 449 448 450 151 1 452 451 453 152 1 455 454 456 153 1 458 457 459 154 1 461 460 462 155 1 464 463 465 156 1 467 466 468 157 1 470 469 471 158 1 473 472 474 159 1 476 475 477 160 1 479 478 480 161 1 482 481 483 162 1 485 484 486 163 1 488 487 489 164 1 491 490 492 165 1 494 493 495 166 1 497 496 498 167 1 500 499 501 168 1 503 502 504 169 1 506 505 507 170 1 509 508 510 171 1 512 511 513 172 1 515 514 516 173 1 518 517 519 174 1 521 520 522 175 1 524 523 525 176 1 527 526 528 177 1 530 529 531 178 1 533 532 534 179 1 536 535 537 180 1 539 538 540 181 1 542 541 543 182 1 545 544 546 183 1 548 547 549 184 1 551 550 552 185 1 554 553 555 186 1 557 556 558 187 1 560 559 561 188 1 563 562 564 189 1 566 565 567 190 1 569 568 570 191 1 572 571 573 192 1 575 574 576 193 1 578 577 579 194 1 581 580 582 195 1 584 583 585 196 1 587 586 588 197 1 590 589 591 198 1 593 592 594 199 1 596 595 597 200 1 599 598 600 201 1 602 601 603 202 1 605 604 606 203 1 608 607 609 204 1 611 610 612 205 1 614 613 615 206 1 617 616 618 207 1 620 619 621 208 1 623 622 624 209 1 626 625 627 210 1 629 628 630 211 1 632 631 633 212 1 635 634 636 213 1 638 637 639 214 1 641 640 642 215 1 644 643 645 216 1 647 646 648 Bond Coeffs 1 0.9572 556.85 -1419.9675 2112.20165625 Angle Coeffs 1 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034 BondAngle Coeffs 1 0.0 0.0 0.0 0.0 UreyBradley Coeffs 1 -7.6 1.5537 Tinker Types 1 1 2 2 3 2 4 1 5 2 6 2 7 1 8 2 9 2 10 1 11 2 12 2 13 1 14 2 15 2 16 1 17 2 18 2 19 1 20 2 21 2 22 1 23 2 24 2 25 1 26 2 27 2 28 1 29 2 30 2 31 1 32 2 33 2 34 1 35 2 36 2 37 1 38 2 39 2 40 1 41 2 42 2 43 1 44 2 45 2 46 1 47 2 48 2 49 1 50 2 51 2 52 1 53 2 54 2 55 1 56 2 57 2 58 1 59 2 60 2 61 1 62 2 63 2 64 1 65 2 66 2 67 1 68 2 69 2 70 1 71 2 72 2 73 1 74 2 75 2 76 1 77 2 78 2 79 1 80 2 81 2 82 1 83 2 84 2 85 1 86 2 87 2 88 1 89 2 90 2 91 1 92 2 93 2 94 1 95 2 96 2 97 1 98 2 99 2 100 1 101 2 102 2 103 1 104 2 105 2 106 1 107 2 108 2 109 1 110 2 111 2 112 1 113 2 114 2 115 1 116 2 117 2 118 1 119 2 120 2 121 1 122 2 123 2 124 1 125 2 126 2 127 1 128 2 129 2 130 1 131 2 132 2 133 1 134 2 135 2 136 1 137 2 138 2 139 1 140 2 141 2 142 1 143 2 144 2 145 1 146 2 147 2 148 1 149 2 150 2 151 1 152 2 153 2 154 1 155 2 156 2 157 1 158 2 159 2 160 1 161 2 162 2 163 1 164 2 165 2 166 1 167 2 168 2 169 1 170 2 171 2 172 1 173 2 174 2 175 1 176 2 177 2 178 1 179 2 180 2 181 1 182 2 183 2 184 1 185 2 186 2 187 1 188 2 189 2 190 1 191 2 192 2 193 1 194 2 195 2 196 1 197 2 198 2 199 1 200 2 201 2 202 1 203 2 204 2 205 1 206 2 207 2 208 1 209 2 210 2 211 1 212 2 213 2 214 1 215 2 216 2 217 1 218 2 219 2 220 1 221 2 222 2 223 1 224 2 225 2 226 1 227 2 228 2 229 1 230 2 231 2 232 1 233 2 234 2 235 1 236 2 237 2 238 1 239 2 240 2 241 1 242 2 243 2 244 1 245 2 246 2 247 1 248 2 249 2 250 1 251 2 252 2 253 1 254 2 255 2 256 1 257 2 258 2 259 1 260 2 261 2 262 1 263 2 264 2 265 1 266 2 267 2 268 1 269 2 270 2 271 1 272 2 273 2 274 1 275 2 276 2 277 1 278 2 279 2 280 1 281 2 282 2 283 1 284 2 285 2 286 1 287 2 288 2 289 1 290 2 291 2 292 1 293 2 294 2 295 1 296 2 297 2 298 1 299 2 300 2 301 1 302 2 303 2 304 1 305 2 306 2 307 1 308 2 309 2 310 1 311 2 312 2 313 1 314 2 315 2 316 1 317 2 318 2 319 1 320 2 321 2 322 1 323 2 324 2 325 1 326 2 327 2 328 1 329 2 330 2 331 1 332 2 333 2 334 1 335 2 336 2 337 1 338 2 339 2 340 1 341 2 342 2 343 1 344 2 345 2 346 1 347 2 348 2 349 1 350 2 351 2 352 1 353 2 354 2 355 1 356 2 357 2 358 1 359 2 360 2 361 1 362 2 363 2 364 1 365 2 366 2 367 1 368 2 369 2 370 1 371 2 372 2 373 1 374 2 375 2 376 1 377 2 378 2 379 1 380 2 381 2 382 1 383 2 384 2 385 1 386 2 387 2 388 1 389 2 390 2 391 1 392 2 393 2 394 1 395 2 396 2 397 1 398 2 399 2 400 1 401 2 402 2 403 1 404 2 405 2 406 1 407 2 408 2 409 1 410 2 411 2 412 1 413 2 414 2 415 1 416 2 417 2 418 1 419 2 420 2 421 1 422 2 423 2 424 1 425 2 426 2 427 1 428 2 429 2 430 1 431 2 432 2 433 1 434 2 435 2 436 1 437 2 438 2 439 1 440 2 441 2 442 1 443 2 444 2 445 1 446 2 447 2 448 1 449 2 450 2 451 1 452 2 453 2 454 1 455 2 456 2 457 1 458 2 459 2 460 1 461 2 462 2 463 1 464 2 465 2 466 1 467 2 468 2 469 1 470 2 471 2 472 1 473 2 474 2 475 1 476 2 477 2 478 1 479 2 480 2 481 1 482 2 483 2 484 1 485 2 486 2 487 1 488 2 489 2 490 1 491 2 492 2 493 1 494 2 495 2 496 1 497 2 498 2 499 1 500 2 501 2 502 1 503 2 504 2 505 1 506 2 507 2 508 1 509 2 510 2 511 1 512 2 513 2 514 1 515 2 516 2 517 1 518 2 519 2 520 1 521 2 522 2 523 1 524 2 525 2 526 1 527 2 528 2 529 1 530 2 531 2 532 1 533 2 534 2 535 1 536 2 537 2 538 1 539 2 540 2 541 1 542 2 543 2 544 1 545 2 546 2 547 1 548 2 549 2 550 1 551 2 552 2 553 1 554 2 555 2 556 1 557 2 558 2 559 1 560 2 561 2 562 1 563 2 564 2 565 1 566 2 567 2 568 1 569 2 570 2 571 1 572 2 573 2 574 1 575 2 576 2 577 1 578 2 579 2 580 1 581 2 582 2 583 1 584 2 585 2 586 1 587 2 588 2 589 1 590 2 591 2 592 1 593 2 594 2 595 1 596 2 597 2 598 1 599 2 600 2 601 1 602 2 603 2 604 1 605 2 606 2 607 1 608 2 609 2 610 1 611 2 612 2 613 1 614 2 615 2 616 1 617 2 618 2 619 1 620 2 621 2 622 1 623 2 624 2 625 1 626 2 627 2 628 1 629 2 630 2 631 1 632 2 633 2 634 1 635 2 636 2 637 1 638 2 639 2 640 1 641 2 642 2 643 1 644 2 645 2 646 1 647 2 648 2