1 |
gezelter |
1751 |
<OpenMD version=1> |
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<MetaData> |
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4 |
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molecule { |
5 |
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name = "TIP4P_FQ"; |
6 |
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7 |
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atom[0]{ |
8 |
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type = "O_TIP4P_FQ"; |
9 |
gezelter |
1870 |
position( 0.0, 0.0, -0.06556 ); |
10 |
gezelter |
1751 |
} |
11 |
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atom[1]{ |
12 |
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type = "H_TIP4P_FQ"; |
13 |
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position( 0.0, 0.75695, 0.52032 ); |
14 |
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} |
15 |
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atom[2]{ |
16 |
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type = "H_TIP4P_FQ"; |
17 |
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position( 0.0, -0.75695, 0.52032 ); |
18 |
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} |
19 |
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atom[3]{ |
20 |
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type = "M_TIP4P_FQ"; |
21 |
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position( 0.0, 0.0, 0.08444 ); |
22 |
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} |
23 |
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24 |
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rigidBody[0]{ |
25 |
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members(0,1,2,3); |
26 |
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} |
27 |
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} |
28 |
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component{ |
29 |
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type = "TIP4P_FQ"; |
30 |
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nMol = 256; |
31 |
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} |
32 |
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33 |
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34 |
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ensemble = NVE; |
35 |
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forceField = "FlucQ"; |
36 |
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forceFieldFileName = "FQ.frc"; |
37 |
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cutoffMethod = "shifted_force"; |
38 |
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dielectric = 80.0; |
39 |
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cutoffRadius = 9.0; |
40 |
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switchingRadius = 7.7; |
41 |
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outputFluctuatingCharges = true; |
42 |
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43 |
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targetTemp = 300; |
44 |
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targetPressure = 1.0; |
45 |
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46 |
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tauThermostat = 1e3; |
47 |
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tauBarostat = 1e4; |
48 |
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49 |
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dt = 1.0; |
50 |
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runTime = 1e4; |
51 |
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useInitialTime = "false"; |
52 |
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useInitialExtendedSystemState = "false"; |
53 |
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54 |
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//tempSet = "true"; |
55 |
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//thermalTime = 10; |
56 |
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sampleTime = 100; |
57 |
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statusTime = 10; |
58 |
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</MetaData> |
59 |
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<Snapshot> |
60 |
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<FrameData> |
61 |
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Time: 20000 |
62 |
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Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }} |
63 |
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</FrameData> |
64 |
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<StuntDoubles> |
65 |
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66 |
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1 pvqj -19.481854 -8.15571 -3.253424 -2.782000e-03 -6.600000e-04 4.056000e-03 9.326000e-03 1.858280e-01 -9.793550e-01 -7.903000e-02 -6.290000e-04 -1.134100e-02 -1.901100e-02 |
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86 |
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94 |
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120 |
|
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121 |
|
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122 |
|
|
57 pvqj 12.94452 0.710539 3.723443 2.548000e-03 -2.930000e-03 3.502000e-03 3.331560e-01 -4.509370e-01 8.218900e-01 1.007930e-01 7.144000e-03 -4.653000e-03 7.567000e-03 |
123 |
|
|
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124 |
|
|
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125 |
|
|
60 pvqj 20.982802 0.308671 -1.677016 4.765000e-03 -6.080000e-03 2.064000e-03 1.701670e-01 9.757850e-01 7.967400e-02 1.119800e-01 -6.343000e-03 1.146600e-02 6.953000e-03 |
126 |
|
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127 |
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200 |
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274 |
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209 pvqj -18.346833 19.924871 5.976287 -4.358000e-03 -4.642000e-03 1.384000e-03 4.087950e-01 -1.020580e-01 4.452770e-01 -7.900630e-01 2.943000e-03 -1.361200e-02 -9.205000e-03 |
275 |
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278 |
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214 pvqj -4.683112 15.809219 5.376845 -5.417000e-03 1.284000e-03 -4.813000e-03 9.170410e-01 -3.643460e-01 1.503630e-01 -6.065700e-02 -1.723200e-02 1.353900e-02 -3.686000e-03 |
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215 pvqj 6.03804 -11.031195 5.97148 3.427000e-03 -4.280000e-04 -1.384000e-03 6.421990e-01 5.748300e-02 7.031700e-01 2.997130e-01 1.394400e-02 -8.796000e-03 -2.197600e-02 |
281 |
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282 |
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217 pvqj 3.377463 11.249882 -7.72902 -3.256000e-03 2.062000e-03 -2.409000e-03 9.195690e-01 8.745800e-02 -3.462210e-01 1.639360e-01 1.758000e-02 -1.010800e-02 -1.772100e-02 |
283 |
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218 pvqj 9.942014 -18.320702 18.399614 -5.860000e-04 -2.104000e-03 -2.768000e-03 8.327700e-02 8.601400e-02 7.443240e-01 -6.569990e-01 4.116000e-03 2.133000e-02 -1.576500e-02 |
284 |
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219 pvqj -6.734369 -7.77545 20.290024 -6.180000e-04 1.343000e-03 4.683000e-03 6.324340e-01 -3.405270e-01 -2.372200e-01 6.540610e-01 -7.376000e-03 1.500800e-02 -1.185800e-02 |
285 |
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220 pvqj 23.621567 -0.832568 0.549909 8.530000e-04 5.760000e-04 9.780000e-04 9.437640e-01 -1.920600e-02 -2.612150e-01 2.017620e-01 1.428800e-02 -2.035600e-02 -4.487000e-03 |
286 |
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287 |
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222 pvqj 22.508885 8.495239 12.4913 2.002000e-03 -4.291000e-03 3.709000e-03 5.856030e-01 6.996400e-01 2.281260e-01 -3.398990e-01 4.708000e-03 -3.639000e-03 1.069900e-02 |
288 |
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223 pvqj 6.140744 -2.321518 6.193153 -2.487000e-03 -1.468000e-03 3.250000e-03 5.978570e-01 -2.501570e-01 7.615130e-01 -9.280000e-03 2.420000e-03 -8.991000e-03 -9.117000e-03 |
289 |
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224 pvqj -0.583155 -1.290877 13.853577 2.215000e-03 -6.210000e-04 3.732000e-03 5.055990e-01 4.006580e-01 1.182440e-01 -7.548920e-01 -1.734600e-02 -1.443000e-03 -1.317000e-03 |
290 |
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225 pvqj -16.883417 11.046784 5.595673 1.182000e-03 -5.701000e-03 -3.301000e-03 4.818820e-01 -4.947330e-01 -1.697900e-01 7.029940e-01 1.605000e-02 -2.135500e-02 8.150000e-04 |
291 |
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226 pvqj -14.247392 22.778351 0.568871 -2.423000e-03 3.490000e-04 2.787000e-03 3.242460e-01 -6.332850e-01 -3.517800e-02 7.018380e-01 2.174000e-03 1.266000e-02 1.364600e-02 |
292 |
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227 pvqj -4.657833 -0.438092 21.853959 -9.950000e-04 9.000000e-06 2.240000e-04 1.965750e-01 -9.223000e-01 3.281010e-01 5.542200e-02 -2.123200e-02 -2.413100e-02 -2.138000e-03 |
293 |
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228 pvqj -1.902378 -3.443307 2.357891 2.483000e-03 3.693000e-03 -1.797000e-03 1.844620e-01 -1.682820e-01 6.651500e-02 9.660390e-01 -2.338300e-02 -1.592800e-02 -9.792000e-03 |
294 |
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229 pvqj 4.335247 5.702154 12.32693 -2.008000e-03 1.829000e-03 -5.307000e-03 4.963800e-02 6.354100e-02 -3.851220e-01 9.193360e-01 -1.740000e-02 -1.796000e-02 -4.680000e-03 |
295 |
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230 pvqj -10.945932 -3.337369 7.028551 2.702000e-03 5.240000e-04 1.091000e-03 2.943290e-01 -2.102030e-01 4.971540e-01 -7.886840e-01 4.914000e-03 1.300000e-05 -5.504000e-03 |
296 |
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231 pvqj -1.212974 0.446601 18.895769 3.539000e-03 1.313000e-03 -3.715000e-03 4.547450e-01 4.472230e-01 7.171700e-01 -2.808310e-01 1.262900e-02 9.471000e-03 -2.373400e-02 |
297 |
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232 pvqj -7.743239 3.260707 18.956741 5.583000e-03 -4.957000e-03 -4.871000e-03 5.195210e-01 -1.048630e-01 -3.015540e-01 7.925700e-01 1.534900e-02 -5.185000e-03 2.118000e-02 |
298 |
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233 pvqj -8.632647 5.246059 15.28955 7.158000e-03 -2.256000e-03 -4.888000e-03 7.351000e-02 -9.803650e-01 -1.148680e-01 1.424290e-01 1.258000e-02 1.212200e-02 1.438200e-02 |
299 |
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234 pvqj 2.295568 1.662433 -3.808783 4.411000e-03 -1.080000e-04 2.052000e-03 4.737010e-01 -7.237810e-01 -3.310950e-01 -3.769950e-01 3.306700e-02 -7.659000e-03 -1.218000e-03 |
300 |
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235 pvqj -3.51378 -10.223009 9.01218 1.612000e-03 -5.865000e-03 3.385000e-03 7.271780e-01 3.036290e-01 -1.910900e-02 6.153500e-01 3.273200e-02 -1.288600e-02 7.048000e-03 |
301 |
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236 pvqj -9.439254 -19.024367 -4.078874 1.233000e-03 -1.396000e-03 -3.486000e-03 3.838520e-01 4.764720e-01 -5.006370e-01 6.123680e-01 2.399400e-02 2.262600e-02 -2.685800e-02 |
302 |
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237 pvqj -14.332207 -6.453839 12.112286 -1.196000e-03 2.608000e-03 2.950000e-03 8.249470e-01 4.325820e-01 1.113940e-01 -3.463040e-01 -2.221000e-03 5.375000e-03 -1.508800e-02 |
303 |
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238 pvqj 5.035034 -6.265153 8.390789 1.956000e-03 -1.260000e-03 6.962000e-03 5.937910e-01 -5.930050e-01 5.360010e-01 -9.197500e-02 -1.636500e-02 2.215200e-02 1.685300e-02 |
304 |
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239 pvqj -6.536777 12.117138 25.430549 5.798000e-03 -3.597000e-03 -3.164000e-03 1.703410e-01 -3.106950e-01 -9.213440e-01 1.599300e-01 -1.293900e-02 1.174600e-02 1.409900e-02 |
305 |
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240 pvqj 0.316407 4.510706 10.158801 5.846000e-03 6.110000e-03 2.153000e-03 2.069510e-01 -6.034110e-01 3.211500e-02 -7.694380e-01 1.663000e-02 -1.313000e-02 -7.274000e-03 |
306 |
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241 pvqj -15.160589 15.312677 6.339892 -5.473000e-03 7.490000e-04 -8.410000e-03 5.700300e-02 -3.668950e-01 -8.740860e-01 -3.132300e-01 -5.663000e-03 7.212000e-03 -8.101000e-03 |
307 |
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242 pvqj -2.996534 -1.496732 10.010187 -3.815000e-03 8.600000e-04 -2.349000e-03 7.646910e-01 -3.102770e-01 3.743800e-01 4.228650e-01 -3.284700e-02 -1.755900e-02 3.570000e-03 |
308 |
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243 pvqj -13.353533 10.929057 19.911287 -3.187000e-03 -1.840000e-04 -3.030000e-04 6.583920e-01 1.557720e-01 8.516100e-02 -7.314390e-01 -9.586000e-03 -7.724000e-03 -2.153600e-02 |
309 |
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244 pvqj -15.441176 4.313178 -2.874251 5.461000e-03 -6.439000e-03 -4.173000e-03 5.714790e-01 -4.049700e-01 -1.067280e-01 7.057060e-01 4.713000e-03 -3.933000e-03 -1.322000e-03 |
310 |
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|
245 pvqj 7.569508 9.910667 -4.949809 3.703000e-03 -8.825000e-03 -7.762000e-03 9.102530e-01 9.428300e-02 -3.999920e-01 5.056200e-02 3.308600e-02 9.094000e-03 -1.713000e-03 |
311 |
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|
246 pvqj -5.115123 4.144106 12.389858 -6.632000e-03 8.640000e-04 -5.692000e-03 2.811090e-01 -7.208190e-01 -5.674450e-01 -2.817870e-01 2.852400e-02 -5.510000e-04 1.834900e-02 |
312 |
|
|
247 pvqj 1.090365 -3.520579 7.219482 7.090000e-04 1.395000e-03 1.000000e-06 4.376170e-01 -4.714840e-01 4.551580e-01 6.156500e-01 -2.547000e-03 -2.800000e-05 1.589000e-03 |
313 |
|
|
248 pvqj 3.933298 2.048863 13.675453 -5.384000e-03 2.055000e-03 1.937000e-03 1.773160e-01 -6.754120e-01 -7.080660e-01 -1.049760e-01 2.548700e-02 1.093800e-02 1.918400e-02 |
314 |
|
|
249 pvqj 1.029767 26.864497 10.719215 -4.623000e-03 6.516000e-03 -2.558000e-03 4.077140e-01 -6.716460e-01 -5.967640e-01 1.628930e-01 -4.468300e-02 3.500000e-03 5.373000e-03 |
315 |
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|
250 pvqj -1.379198 6.185693 -11.238231 9.532000e-03 -8.228000e-03 3.530000e-04 4.485000e-03 6.808470e-01 1.514470e-01 7.165830e-01 -3.261300e-02 7.318000e-03 -3.943000e-03 |
316 |
|
|
251 pvqj 0.754001 0.031933 -11.164463 -2.125000e-03 2.325000e-03 4.997000e-03 8.991470e-01 -2.146330e-01 6.106800e-02 3.764820e-01 2.249100e-02 -3.020000e-03 5.012000e-03 |
317 |
|
|
252 pvqj 6.449898 14.35428 3.454754 4.747000e-03 8.177000e-03 5.842000e-03 5.432420e-01 7.181170e-01 -2.981150e-01 -3.167390e-01 1.096000e-03 1.157500e-02 -7.037000e-03 |
318 |
|
|
253 pvqj -1.192432 6.785527 -0.785055 1.433000e-03 -1.005000e-03 7.790000e-04 3.778940e-01 3.564100e-02 8.958950e-01 -2.308650e-01 2.601300e-02 1.082300e-02 2.989000e-03 |
319 |
|
|
254 pvqj 24.286285 13.654165 1.614688 3.090000e-04 1.936000e-03 -3.669000e-03 1.241150e-01 -4.792500e-01 -6.939870e-01 5.227780e-01 5.860000e-04 -5.552000e-03 8.809000e-03 |
320 |
|
|
255 pvqj 9.321292 4.778483 7.146321 -3.150000e-04 1.559000e-03 3.060000e-04 7.424350e-01 4.537350e-01 -4.910830e-01 4.187100e-02 3.159800e-02 2.503100e-02 2.153000e-03 |
321 |
|
|
</StuntDoubles> |
322 |
|
|
</Snapshot> |
323 |
|
|
</OpenMD> |