| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
2 |
#include "lj.md" |
| 4 |
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| 5 |
tim |
790 |
|
| 6 |
gezelter |
2 |
component{ |
| 7 |
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type = "Ar"; |
| 8 |
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nMol = 500; |
| 9 |
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} |
| 10 |
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| 11 |
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| 12 |
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forceField = "LJ"; |
| 13 |
cli2 |
1289 |
targetTemp = 178.5; |
| 14 |
gezelter |
2 |
tauThermostat = 1e3; |
| 15 |
chrisfen |
723 |
cutoffRadius = 9.0; |
| 16 |
gezelter |
1583 |
switchingRadius = 9.0; |
| 17 |
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cutoffMethod = "SHIFTED_FORCE"; |
| 18 |
gezelter |
1544 |
skinThickness = 1.0; |
| 19 |
gezelter |
2 |
|
| 20 |
chrisfen |
594 |
ensemble = "NVE"; |
| 21 |
gezelter |
2 |
dt = 1.0; |
| 22 |
gezelter |
1640 |
runTime = 1000; |
| 23 |
gezelter |
2 |
|
| 24 |
cli2 |
1289 |
sampleTime = 50000; |
| 25 |
gezelter |
1070 |
statusTime = 10; |
| 26 |
gezelter |
2 |
|
| 27 |
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thermalTime = 1000.0; |
| 28 |
gezelter |
1640 |
tempSet = "false"; |
| 29 |
chrisfen |
1028 |
</MetaData> |
| 30 |
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<Snapshot> |
| 31 |
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<FrameData> |
| 32 |
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Time: 10000 |
| 33 |
cli2 |
1289 |
Hmat: {{ 30.482111, 0, 0 }, { 0, 30.482111, 0 }, { 0, 0, 30.482111 }} |
| 34 |
chrisfen |
1028 |
Thermostat: 6.69307e-07 , 0.0146392 |
| 35 |
|
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 36 |
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</FrameData> |
| 37 |
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<StuntDoubles> |
| 38 |
cli2 |
1289 |
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| 262 |
|
|
224 pv 27.433899 27.433899 18.289266 0 0 0 |
| 263 |
|
|
225 pv 3.048211 3.048211 24.385688 0 0 0 |
| 264 |
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226 pv 9.144633 3.048211 24.385688 0 0 0 |
| 265 |
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227 pv 15.241055 3.048211 24.385688 0 0 0 |
| 266 |
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228 pv 21.337477 3.048211 24.385688 0 0 0 |
| 267 |
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229 pv 27.433899 3.048211 24.385688 0 0 0 |
| 268 |
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230 pv 3.048211 9.144633 24.385688 0 0 0 |
| 269 |
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231 pv 9.144633 9.144633 24.385688 0 0 0 |
| 270 |
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232 pv 15.241055 9.144633 24.385688 0 0 0 |
| 271 |
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233 pv 21.337477 9.144633 24.385688 0 0 0 |
| 272 |
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234 pv 27.433899 9.144633 24.385688 0 0 0 |
| 273 |
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235 pv 3.048211 15.241055 24.385688 0 0 0 |
| 274 |
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236 pv 9.144633 15.241055 24.385688 0 0 0 |
| 275 |
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237 pv 15.241055 15.241055 24.385688 0 0 0 |
| 276 |
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238 pv 21.337477 15.241055 24.385688 0 0 0 |
| 277 |
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239 pv 27.433899 15.241055 24.385688 0 0 0 |
| 278 |
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240 pv 3.048211 21.337477 24.385688 0 0 0 |
| 279 |
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241 pv 9.144633 21.337477 24.385688 0 0 0 |
| 280 |
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242 pv 15.241055 21.337477 24.385688 0 0 0 |
| 281 |
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243 pv 21.337477 21.337477 24.385688 0 0 0 |
| 282 |
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244 pv 27.433899 21.337477 24.385688 0 0 0 |
| 283 |
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245 pv 3.048211 27.433899 24.385688 0 0 0 |
| 284 |
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246 pv 9.144633 27.433899 24.385688 0 0 0 |
| 285 |
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247 pv 15.241055 27.433899 24.385688 0 0 0 |
| 286 |
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248 pv 21.337477 27.433899 24.385688 0 0 0 |
| 287 |
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249 pv 27.433899 27.433899 24.385688 0 0 0 |
| 288 |
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250 pv 3.048211 0 3.048211 0 0 0 |
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251 pv 9.144633 0 3.048211 0 0 0 |
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252 pv 15.241055 0 3.048211 0 0 0 |
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253 pv 21.337477 0 3.048211 0 0 0 |
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254 pv 27.433899 0 3.048211 0 0 0 |
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255 pv 3.048211 6.096422 3.048211 0 0 0 |
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256 pv 9.144633 6.096422 3.048211 0 0 0 |
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257 pv 15.241055 6.096422 3.048211 0 0 0 |
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258 pv 21.337477 6.096422 3.048211 0 0 0 |
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259 pv 27.433899 6.096422 3.048211 0 0 0 |
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260 pv 3.048211 12.192844 3.048211 0 0 0 |
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261 pv 9.144633 12.192844 3.048211 0 0 0 |
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262 pv 15.241055 12.192844 3.048211 0 0 0 |
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263 pv 21.337477 12.192844 3.048211 0 0 0 |
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264 pv 27.433899 12.192844 3.048211 0 0 0 |
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265 pv 3.048211 18.289266 3.048211 0 0 0 |
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266 pv 9.144633 18.289266 3.048211 0 0 0 |
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267 pv 15.241055 18.289266 3.048211 0 0 0 |
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268 pv 21.337477 18.289266 3.048211 0 0 0 |
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269 pv 27.433899 18.289266 3.048211 0 0 0 |
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270 pv 3.048211 24.385688 3.048211 0 0 0 |
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271 pv 9.144633 24.385688 3.048211 0 0 0 |
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272 pv 15.241055 24.385688 3.048211 0 0 0 |
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273 pv 21.337477 24.385688 3.048211 0 0 0 |
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274 pv 27.433899 24.385688 3.048211 0 0 0 |
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275 pv 3.048211 0 9.144633 0 0 0 |
| 314 |
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276 pv 9.144633 0 9.144633 0 0 0 |
| 315 |
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277 pv 15.241055 0 9.144633 0 0 0 |
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278 pv 21.337477 0 9.144633 0 0 0 |
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279 pv 27.433899 0 9.144633 0 0 0 |
| 318 |
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280 pv 3.048211 6.096422 9.144633 0 0 0 |
| 319 |
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281 pv 9.144633 6.096422 9.144633 0 0 0 |
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282 pv 15.241055 6.096422 9.144633 0 0 0 |
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283 pv 21.337477 6.096422 9.144633 0 0 0 |
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284 pv 27.433899 6.096422 9.144633 0 0 0 |
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285 pv 3.048211 12.192844 9.144633 0 0 0 |
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286 pv 9.144633 12.192844 9.144633 0 0 0 |
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287 pv 15.241055 12.192844 9.144633 0 0 0 |
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288 pv 21.337477 12.192844 9.144633 0 0 0 |
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289 pv 27.433899 12.192844 9.144633 0 0 0 |
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290 pv 3.048211 18.289266 9.144633 0 0 0 |
| 329 |
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291 pv 9.144633 18.289266 9.144633 0 0 0 |
| 330 |
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292 pv 15.241055 18.289266 9.144633 0 0 0 |
| 331 |
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293 pv 21.337477 18.289266 9.144633 0 0 0 |
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294 pv 27.433899 18.289266 9.144633 0 0 0 |
| 333 |
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295 pv 3.048211 24.385688 9.144633 0 0 0 |
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296 pv 9.144633 24.385688 9.144633 0 0 0 |
| 335 |
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297 pv 15.241055 24.385688 9.144633 0 0 0 |
| 336 |
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298 pv 21.337477 24.385688 9.144633 0 0 0 |
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299 pv 27.433899 24.385688 9.144633 0 0 0 |
| 338 |
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300 pv 3.048211 0 15.241055 0 0 0 |
| 339 |
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301 pv 9.144633 0 15.241055 0 0 0 |
| 340 |
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302 pv 15.241055 0 15.241055 0 0 0 |
| 341 |
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303 pv 21.337477 0 15.241055 0 0 0 |
| 342 |
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304 pv 27.433899 0 15.241055 0 0 0 |
| 343 |
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305 pv 3.048211 6.096422 15.241055 0 0 0 |
| 344 |
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306 pv 9.144633 6.096422 15.241055 0 0 0 |
| 345 |
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307 pv 15.241055 6.096422 15.241055 0 0 0 |
| 346 |
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308 pv 21.337477 6.096422 15.241055 0 0 0 |
| 347 |
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309 pv 27.433899 6.096422 15.241055 0 0 0 |
| 348 |
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310 pv 3.048211 12.192844 15.241055 0 0 0 |
| 349 |
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311 pv 9.144633 12.192844 15.241055 0 0 0 |
| 350 |
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312 pv 15.241055 12.192844 15.241055 0 0 0 |
| 351 |
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313 pv 21.337477 12.192844 15.241055 0 0 0 |
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314 pv 27.433899 12.192844 15.241055 0 0 0 |
| 353 |
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315 pv 3.048211 18.289266 15.241055 0 0 0 |
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316 pv 9.144633 18.289266 15.241055 0 0 0 |
| 355 |
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317 pv 15.241055 18.289266 15.241055 0 0 0 |
| 356 |
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318 pv 21.337477 18.289266 15.241055 0 0 0 |
| 357 |
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319 pv 27.433899 18.289266 15.241055 0 0 0 |
| 358 |
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320 pv 3.048211 24.385688 15.241055 0 0 0 |
| 359 |
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321 pv 9.144633 24.385688 15.241055 0 0 0 |
| 360 |
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322 pv 15.241055 24.385688 15.241055 0 0 0 |
| 361 |
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323 pv 21.337477 24.385688 15.241055 0 0 0 |
| 362 |
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324 pv 27.433899 24.385688 15.241055 0 0 0 |
| 363 |
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325 pv 3.048211 0 21.337477 0 0 0 |
| 364 |
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326 pv 9.144633 0 21.337477 0 0 0 |
| 365 |
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327 pv 15.241055 0 21.337477 0 0 0 |
| 366 |
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328 pv 21.337477 0 21.337477 0 0 0 |
| 367 |
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329 pv 27.433899 0 21.337477 0 0 0 |
| 368 |
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330 pv 3.048211 6.096422 21.337477 0 0 0 |
| 369 |
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331 pv 9.144633 6.096422 21.337477 0 0 0 |
| 370 |
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332 pv 15.241055 6.096422 21.337477 0 0 0 |
| 371 |
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333 pv 21.337477 6.096422 21.337477 0 0 0 |
| 372 |
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334 pv 27.433899 6.096422 21.337477 0 0 0 |
| 373 |
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335 pv 3.048211 12.192844 21.337477 0 0 0 |
| 374 |
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336 pv 9.144633 12.192844 21.337477 0 0 0 |
| 375 |
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337 pv 15.241055 12.192844 21.337477 0 0 0 |
| 376 |
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338 pv 21.337477 12.192844 21.337477 0 0 0 |
| 377 |
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339 pv 27.433899 12.192844 21.337477 0 0 0 |
| 378 |
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340 pv 3.048211 18.289266 21.337477 0 0 0 |
| 379 |
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341 pv 9.144633 18.289266 21.337477 0 0 0 |
| 380 |
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342 pv 15.241055 18.289266 21.337477 0 0 0 |
| 381 |
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343 pv 21.337477 18.289266 21.337477 0 0 0 |
| 382 |
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344 pv 27.433899 18.289266 21.337477 0 0 0 |
| 383 |
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345 pv 3.048211 24.385688 21.337477 0 0 0 |
| 384 |
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346 pv 9.144633 24.385688 21.337477 0 0 0 |
| 385 |
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347 pv 15.241055 24.385688 21.337477 0 0 0 |
| 386 |
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348 pv 21.337477 24.385688 21.337477 0 0 0 |
| 387 |
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349 pv 27.433899 24.385688 21.337477 0 0 0 |
| 388 |
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350 pv 3.048211 0 27.433899 0 0 0 |
| 389 |
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351 pv 9.144633 0 27.433899 0 0 0 |
| 390 |
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352 pv 15.241055 0 27.433899 0 0 0 |
| 391 |
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353 pv 21.337477 0 27.433899 0 0 0 |
| 392 |
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354 pv 27.433899 0 27.433899 0 0 0 |
| 393 |
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355 pv 3.048211 6.096422 27.433899 0 0 0 |
| 394 |
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356 pv 9.144633 6.096422 27.433899 0 0 0 |
| 395 |
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357 pv 15.241055 6.096422 27.433899 0 0 0 |
| 396 |
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358 pv 21.337477 6.096422 27.433899 0 0 0 |
| 397 |
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359 pv 27.433899 6.096422 27.433899 0 0 0 |
| 398 |
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360 pv 3.048211 12.192844 27.433899 0 0 0 |
| 399 |
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361 pv 9.144633 12.192844 27.433899 0 0 0 |
| 400 |
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362 pv 15.241055 12.192844 27.433899 0 0 0 |
| 401 |
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363 pv 21.337477 12.192844 27.433899 0 0 0 |
| 402 |
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364 pv 27.433899 12.192844 27.433899 0 0 0 |
| 403 |
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365 pv 3.048211 18.289266 27.433899 0 0 0 |
| 404 |
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366 pv 9.144633 18.289266 27.433899 0 0 0 |
| 405 |
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367 pv 15.241055 18.289266 27.433899 0 0 0 |
| 406 |
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368 pv 21.337477 18.289266 27.433899 0 0 0 |
| 407 |
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369 pv 27.433899 18.289266 27.433899 0 0 0 |
| 408 |
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370 pv 3.048211 24.385688 27.433899 0 0 0 |
| 409 |
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371 pv 9.144633 24.385688 27.433899 0 0 0 |
| 410 |
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372 pv 15.241055 24.385688 27.433899 0 0 0 |
| 411 |
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373 pv 21.337477 24.385688 27.433899 0 0 0 |
| 412 |
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374 pv 27.433899 24.385688 27.433899 0 0 0 |
| 413 |
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375 pv 0 3.048211 3.048211 0 0 0 |
| 414 |
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376 pv 6.096422 3.048211 3.048211 0 0 0 |
| 415 |
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377 pv 12.192844 3.048211 3.048211 0 0 0 |
| 416 |
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378 pv 18.289266 3.048211 3.048211 0 0 0 |
| 417 |
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379 pv 24.385688 3.048211 3.048211 0 0 0 |
| 418 |
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380 pv 0 9.144633 3.048211 0 0 0 |
| 419 |
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381 pv 6.096422 9.144633 3.048211 0 0 0 |
| 420 |
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382 pv 12.192844 9.144633 3.048211 0 0 0 |
| 421 |
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383 pv 18.289266 9.144633 3.048211 0 0 0 |
| 422 |
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384 pv 24.385688 9.144633 3.048211 0 0 0 |
| 423 |
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385 pv 0 15.241055 3.048211 0 0 0 |
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386 pv 6.096422 15.241055 3.048211 0 0 0 |
| 425 |
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387 pv 12.192844 15.241055 3.048211 0 0 0 |
| 426 |
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388 pv 18.289266 15.241055 3.048211 0 0 0 |
| 427 |
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389 pv 24.385688 15.241055 3.048211 0 0 0 |
| 428 |
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390 pv 0 21.337477 3.048211 0 0 0 |
| 429 |
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391 pv 6.096422 21.337477 3.048211 0 0 0 |
| 430 |
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392 pv 12.192844 21.337477 3.048211 0 0 0 |
| 431 |
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393 pv 18.289266 21.337477 3.048211 0 0 0 |
| 432 |
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394 pv 24.385688 21.337477 3.048211 0 0 0 |
| 433 |
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395 pv 0 27.433899 3.048211 0 0 0 |
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396 pv 6.096422 27.433899 3.048211 0 0 0 |
| 435 |
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397 pv 12.192844 27.433899 3.048211 0 0 0 |
| 436 |
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|
398 pv 18.289266 27.433899 3.048211 0 0 0 |
| 437 |
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399 pv 24.385688 27.433899 3.048211 0 0 0 |
| 438 |
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400 pv 0 3.048211 9.144633 0 0 0 |
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401 pv 6.096422 3.048211 9.144633 0 0 0 |
| 440 |
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402 pv 12.192844 3.048211 9.144633 0 0 0 |
| 441 |
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403 pv 18.289266 3.048211 9.144633 0 0 0 |
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404 pv 24.385688 3.048211 9.144633 0 0 0 |
| 443 |
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405 pv 0 9.144633 9.144633 0 0 0 |
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406 pv 6.096422 9.144633 9.144633 0 0 0 |
| 445 |
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407 pv 12.192844 9.144633 9.144633 0 0 0 |
| 446 |
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|
408 pv 18.289266 9.144633 9.144633 0 0 0 |
| 447 |
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409 pv 24.385688 9.144633 9.144633 0 0 0 |
| 448 |
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410 pv 0 15.241055 9.144633 0 0 0 |
| 449 |
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411 pv 6.096422 15.241055 9.144633 0 0 0 |
| 450 |
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|
412 pv 12.192844 15.241055 9.144633 0 0 0 |
| 451 |
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|
413 pv 18.289266 15.241055 9.144633 0 0 0 |
| 452 |
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414 pv 24.385688 15.241055 9.144633 0 0 0 |
| 453 |
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415 pv 0 21.337477 9.144633 0 0 0 |
| 454 |
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416 pv 6.096422 21.337477 9.144633 0 0 0 |
| 455 |
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417 pv 12.192844 21.337477 9.144633 0 0 0 |
| 456 |
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|
418 pv 18.289266 21.337477 9.144633 0 0 0 |
| 457 |
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419 pv 24.385688 21.337477 9.144633 0 0 0 |
| 458 |
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420 pv 0 27.433899 9.144633 0 0 0 |
| 459 |
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421 pv 6.096422 27.433899 9.144633 0 0 0 |
| 460 |
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422 pv 12.192844 27.433899 9.144633 0 0 0 |
| 461 |
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|
423 pv 18.289266 27.433899 9.144633 0 0 0 |
| 462 |
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424 pv 24.385688 27.433899 9.144633 0 0 0 |
| 463 |
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425 pv 0 3.048211 15.241055 0 0 0 |
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426 pv 6.096422 3.048211 15.241055 0 0 0 |
| 465 |
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427 pv 12.192844 3.048211 15.241055 0 0 0 |
| 466 |
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|
428 pv 18.289266 3.048211 15.241055 0 0 0 |
| 467 |
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429 pv 24.385688 3.048211 15.241055 0 0 0 |
| 468 |
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430 pv 0 9.144633 15.241055 0 0 0 |
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431 pv 6.096422 9.144633 15.241055 0 0 0 |
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432 pv 12.192844 9.144633 15.241055 0 0 0 |
| 471 |
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|
433 pv 18.289266 9.144633 15.241055 0 0 0 |
| 472 |
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434 pv 24.385688 9.144633 15.241055 0 0 0 |
| 473 |
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435 pv 0 15.241055 15.241055 0 0 0 |
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436 pv 6.096422 15.241055 15.241055 0 0 0 |
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437 pv 12.192844 15.241055 15.241055 0 0 0 |
| 476 |
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|
438 pv 18.289266 15.241055 15.241055 0 0 0 |
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439 pv 24.385688 15.241055 15.241055 0 0 0 |
| 478 |
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440 pv 0 21.337477 15.241055 0 0 0 |
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441 pv 6.096422 21.337477 15.241055 0 0 0 |
| 480 |
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442 pv 12.192844 21.337477 15.241055 0 0 0 |
| 481 |
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|
443 pv 18.289266 21.337477 15.241055 0 0 0 |
| 482 |
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444 pv 24.385688 21.337477 15.241055 0 0 0 |
| 483 |
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|
445 pv 0 27.433899 15.241055 0 0 0 |
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446 pv 6.096422 27.433899 15.241055 0 0 0 |
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447 pv 12.192844 27.433899 15.241055 0 0 0 |
| 486 |
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448 pv 18.289266 27.433899 15.241055 0 0 0 |
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449 pv 24.385688 27.433899 15.241055 0 0 0 |
| 488 |
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450 pv 0 3.048211 21.337477 0 0 0 |
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451 pv 6.096422 3.048211 21.337477 0 0 0 |
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452 pv 12.192844 3.048211 21.337477 0 0 0 |
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453 pv 18.289266 3.048211 21.337477 0 0 0 |
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454 pv 24.385688 3.048211 21.337477 0 0 0 |
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455 pv 0 9.144633 21.337477 0 0 0 |
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456 pv 6.096422 9.144633 21.337477 0 0 0 |
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457 pv 12.192844 9.144633 21.337477 0 0 0 |
| 496 |
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458 pv 18.289266 9.144633 21.337477 0 0 0 |
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459 pv 24.385688 9.144633 21.337477 0 0 0 |
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460 pv 0 15.241055 21.337477 0 0 0 |
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461 pv 6.096422 15.241055 21.337477 0 0 0 |
| 500 |
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462 pv 12.192844 15.241055 21.337477 0 0 0 |
| 501 |
|
|
463 pv 18.289266 15.241055 21.337477 0 0 0 |
| 502 |
|
|
464 pv 24.385688 15.241055 21.337477 0 0 0 |
| 503 |
|
|
465 pv 0 21.337477 21.337477 0 0 0 |
| 504 |
|
|
466 pv 6.096422 21.337477 21.337477 0 0 0 |
| 505 |
|
|
467 pv 12.192844 21.337477 21.337477 0 0 0 |
| 506 |
|
|
468 pv 18.289266 21.337477 21.337477 0 0 0 |
| 507 |
|
|
469 pv 24.385688 21.337477 21.337477 0 0 0 |
| 508 |
|
|
470 pv 0 27.433899 21.337477 0 0 0 |
| 509 |
|
|
471 pv 6.096422 27.433899 21.337477 0 0 0 |
| 510 |
|
|
472 pv 12.192844 27.433899 21.337477 0 0 0 |
| 511 |
|
|
473 pv 18.289266 27.433899 21.337477 0 0 0 |
| 512 |
|
|
474 pv 24.385688 27.433899 21.337477 0 0 0 |
| 513 |
|
|
475 pv 0 3.048211 27.433899 0 0 0 |
| 514 |
|
|
476 pv 6.096422 3.048211 27.433899 0 0 0 |
| 515 |
|
|
477 pv 12.192844 3.048211 27.433899 0 0 0 |
| 516 |
|
|
478 pv 18.289266 3.048211 27.433899 0 0 0 |
| 517 |
|
|
479 pv 24.385688 3.048211 27.433899 0 0 0 |
| 518 |
|
|
480 pv 0 9.144633 27.433899 0 0 0 |
| 519 |
|
|
481 pv 6.096422 9.144633 27.433899 0 0 0 |
| 520 |
|
|
482 pv 12.192844 9.144633 27.433899 0 0 0 |
| 521 |
|
|
483 pv 18.289266 9.144633 27.433899 0 0 0 |
| 522 |
|
|
484 pv 24.385688 9.144633 27.433899 0 0 0 |
| 523 |
|
|
485 pv 0 15.241055 27.433899 0 0 0 |
| 524 |
|
|
486 pv 6.096422 15.241055 27.433899 0 0 0 |
| 525 |
|
|
487 pv 12.192844 15.241055 27.433899 0 0 0 |
| 526 |
|
|
488 pv 18.289266 15.241055 27.433899 0 0 0 |
| 527 |
|
|
489 pv 24.385688 15.241055 27.433899 0 0 0 |
| 528 |
|
|
490 pv 0 21.337477 27.433899 0 0 0 |
| 529 |
|
|
491 pv 6.096422 21.337477 27.433899 0 0 0 |
| 530 |
|
|
492 pv 12.192844 21.337477 27.433899 0 0 0 |
| 531 |
|
|
493 pv 18.289266 21.337477 27.433899 0 0 0 |
| 532 |
|
|
494 pv 24.385688 21.337477 27.433899 0 0 0 |
| 533 |
|
|
495 pv 0 27.433899 27.433899 0 0 0 |
| 534 |
|
|
496 pv 6.096422 27.433899 27.433899 0 0 0 |
| 535 |
|
|
497 pv 12.192844 27.433899 27.433899 0 0 0 |
| 536 |
|
|
498 pv 18.289266 27.433899 27.433899 0 0 0 |
| 537 |
|
|
499 pv 24.385688 27.433899 27.433899 0 0 0 |
| 538 |
chrisfen |
1028 |
</StuntDoubles> |
| 539 |
|
|
</Snapshot> |
| 540 |
gezelter |
1390 |
</OpenMD> |
