Data for polarized water 648 atoms 430 bonds 215 angles 0 dihedrals 0 impropers 4 atom types 1 bond types 1 angle types 0 dihedral types 0 improper types 0.00000 36.800000 xlo xhi 0.00000 36.800000 ylo yhi 0.00000 36.800000 zlo zhi Masses 1 15.999400 2 1.007900 3 22.989769 4 1.007900 Atoms 1 1 1 -0.8476 29.903085 8.105030 11.353322 2 1 2 0.4238 30.832161 8.450027 11.486716 3 1 2 0.4238 29.562215 9.043625 11.299962 4 2 1 -0.8476 16.793168 15.720728 15.730793 5 2 2 0.4238 17.375283 15.715897 14.917702 6 2 2 0.4238 17.136924 16.628411 15.971505 7 3 1 -0.8476 8.730154 32.304761 20.750554 8 3 2 0.4238 9.604201 31.830704 20.856916 9 3 2 0.4238 9.208531 33.182730 20.732531 10 4 1 -0.8476 12.369727 8.803861 22.231812 11 4 2 0.4238 12.742359 8.648572 21.316918 12 4 2 0.4238 13.231931 9.226362 22.511270 13 5 1 -0.8476 21.090737 28.770922 12.292729 14 5 2 0.4238 21.097353 28.767433 11.292757 15 5 2 0.4238 21.754609 29.518766 12.294513 16 6 1 -0.8476 14.543858 33.593528 8.469953 17 6 2 0.4238 15.111148 33.547154 7.647741 18 6 2 0.4238 15.061679 34.389955 8.782306 19 7 1 -0.8476 22.508327 14.695505 8.084633 20 7 2 0.4238 22.837740 14.137239 7.323170 21 7 2 0.4238 23.349130 15.235874 8.052197 22 8 1 -0.8476 31.130340 27.958217 13.831635 23 8 2 0.4238 32.016175 27.889799 13.372705 24 8 2 0.4238 31.471397 28.724844 14.375660 25 9 1 -0.8476 20.079853 20.658543 14.644446 26 9 2 0.4238 20.907944 20.448382 14.124736 27 9 2 0.4238 20.470641 21.539639 14.910818 28 10 1 -0.8476 16.421014 27.191396 16.329240 29 10 2 0.4238 17.267104 27.724293 16.316861 30 10 2 0.4238 15.889076 28.037001 16.373900 31 11 1 -0.8476 24.681267 21.711028 9.565514 32 11 2 0.4238 25.579104 21.839035 9.144203 33 11 2 0.4238 24.807494 22.552863 10.090283 34 12 1 -0.8476 27.150378 35.154326 21.846074 35 12 2 0.4238 27.878993 34.879572 21.218675 36 12 2 0.4238 27.707297 35.925203 22.155251 37 13 1 -0.8476 13.584837 15.771456 18.394152 38 13 2 0.4238 14.371730 16.387156 18.435545 39 13 2 0.4238 12.979722 16.554491 18.250303 40 14 1 -0.8476 4.163841 13.432771 10.042764 41 14 2 0.4238 5.119475 13.726741 10.024206 42 14 2 0.4238 4.110087 13.668765 11.013030 43 15 1 -0.8476 22.338402 17.236385 16.346296 44 15 2 0.4238 23.245215 17.492537 16.011518 45 15 2 0.4238 22.139478 18.196623 16.542186 46 16 1 -0.8476 23.039541 8.991826 11.451010 47 16 2 0.4238 23.468725 8.383869 10.783037 48 16 2 0.4238 23.807101 9.627134 11.365953 49 17 1 -0.8476 14.316783 11.887822 21.361593 50 17 2 0.4238 14.749673 11.024322 21.102798 51 17 2 0.4238 15.218184 12.299546 21.495609 52 18 1 -0.8476 7.029304 25.250601 18.623639 53 18 2 0.4238 7.570277 24.461417 18.332887 54 18 2 0.4238 7.866772 25.787891 18.723473 55 19 1 -0.8476 3.891289 4.897503 3.602640 56 19 2 0.4238 4.474468 4.114668 3.385682 57 19 2 0.4238 4.703612 5.461345 3.751678 58 20 1 -0.8476 12.100049 29.940739 16.092510 59 20 2 0.4238 13.035196 29.588238 16.057269 60 20 2 0.4238 12.452693 30.876494 16.090221 61 21 1 -0.8476 29.191173 16.207190 7.829350 62 21 2 0.4238 30.072579 16.651185 7.668129 63 21 2 0.4238 29.089504 16.718818 8.682521 64 22 1 -0.8476 1.346270 2.057797 15.159170 65 22 2 0.4238 1.643745 1.998702 14.206271 66 22 2 0.4238 2.194528 2.532192 15.394558 67 23 1 -0.8476 27.464893 7.757306 14.508734 68 23 2 0.4238 27.880428 7.942115 13.618129 69 23 2 0.4238 27.607369 8.711136 14.773137 70 24 1 -0.8476 4.400569 5.441008 19.287099 71 24 2 0.4238 4.874495 6.317226 19.199713 72 24 2 0.4238 4.226351 5.631588 20.253188 73 25 1 -0.8476 14.706075 4.115017 13.125033 74 25 2 0.4238 15.694677 3.964485 13.122661 75 25 2 0.4238 14.855990 5.097879 13.232306 76 26 1 -0.8476 15.759769 8.020195 6.813248 77 26 2 0.4238 16.759766 8.018480 6.811399 78 26 2 0.4238 15.761524 9.019949 6.835353 79 27 1 -0.8476 12.572251 17.857315 6.389733 80 27 2 0.4238 13.401999 18.096344 5.885368 81 27 2 0.4238 12.477778 18.808078 6.684899 82 28 1 -0.8476 13.438536 16.598534 12.900605 83 28 2 0.4238 13.393715 15.976333 12.119032 84 28 2 0.4238 14.428072 16.678293 12.780364 85 29 1 -0.8476 35.435092 10.660225 20.064174 86 29 2 0.4238 35.788945 11.595191 20.039155 87 29 2 0.4238 34.519041 11.012070 20.256670 88 30 1 -0.8476 17.435544 24.221445 3.747985 89 30 2 0.4238 17.506121 25.212056 3.630908 90 30 2 0.4238 17.443824 24.338228 4.741107 91 31 1 -0.8476 34.633235 30.136965 5.023295 92 31 2 0.4238 35.087279 29.872724 4.172401 93 31 2 0.4238 35.050463 31.043850 4.964303 94 32 1 -0.8476 31.614544 19.516127 10.111555 95 32 2 0.4238 32.496813 19.728785 9.691582 96 32 2 0.4238 31.478658 20.485346 10.316863 97 33 1 -0.8476 0.427880 2.593569 3.079015 98 33 2 0.4238 1.350276 2.207333 3.081582 99 33 2 0.4238 0.814116 3.515969 3.079403 100 34 1 -0.8476 33.817018 26.014525 8.041939 101 34 2 0.4238 34.713342 26.417843 7.857718 102 34 2 0.4238 33.540334 26.847938 8.520342 103 35 1 -0.8476 29.309756 16.395721 18.040752 104 35 2 0.4238 29.511474 15.502491 17.638943 105 35 2 0.4238 30.288105 16.598868 18.080305 106 36 1 -0.8476 2.958088 15.903868 4.215077 107 36 2 0.4238 3.479574 15.621815 3.409783 108 36 2 0.4238 3.607391 16.647364 4.375140 109 37 1 -0.8476 32.981027 17.240427 13.561084 110 37 2 0.4238 33.945799 17.071741 13.359191 111 37 2 0.4238 33.199664 18.181332 13.819725 112 38 1 -0.8476 8.537753 34.173147 14.107614 113 38 2 0.4238 9.291830 34.109701 13.453899 114 38 2 0.4238 8.849211 35.083982 14.378487 115 39 1 -0.8476 15.549416 30.390225 11.995006 116 39 2 0.4238 16.518065 30.174312 11.872120 117 39 2 0.4238 15.781531 31.353093 12.132874 118 40 1 -0.8476 13.998294 3.675452 17.455322 119 40 2 0.4238 14.853556 3.985636 17.040215 120 40 2 0.4238 13.920631 4.544191 17.944464 121 41 1 -0.8476 2.120126 32.982405 12.208537 122 41 2 0.4238 3.093743 32.755693 12.182613 123 41 2 0.4238 2.346922 33.956347 12.208850 124 42 1 -0.8476 2.518092 28.595984 10.352634 125 42 2 0.4238 2.634346 28.448082 9.370488 126 42 2 0.4238 2.624377 29.581009 10.216878 127 43 1 -0.8476 10.499778 1.900327 11.460472 128 43 2 0.4238 11.266173 2.174700 10.879647 129 43 2 0.4238 10.421421 2.837697 11.799880 130 44 1 -0.8476 29.816260 33.495838 11.345481 131 44 2 0.4238 30.245962 33.118908 10.524944 132 44 2 0.4238 30.559272 34.159812 11.429575 133 45 1 -0.8476 24.480767 34.639576 18.232614 134 45 2 0.4238 24.855310 33.717787 18.132497 135 45 2 0.4238 25.407753 35.009467 18.294889 136 46 1 -0.8476 1.295059 25.264675 17.905429 137 46 2 0.4238 2.053923 24.728050 17.536430 138 46 2 0.4238 1.943573 25.939230 18.258141 139 47 1 -0.8476 0.843828 27.410760 15.533526 140 47 2 0.4238 1.719552 26.930581 15.483160 141 47 2 0.4238 1.325027 28.287316 15.543314 142 48 1 -0.8476 27.144176 3.480787 19.256431 143 48 2 0.4238 27.499624 4.375383 18.985589 144 48 2 0.4238 26.580710 3.917064 19.957979 145 49 1 -0.8476 13.481559 24.686004 16.385149 146 49 2 0.4238 14.464290 24.545784 16.264407 147 49 2 0.4238 13.638507 24.971986 17.330444 148 50 1 -0.8476 33.372206 35.321616 3.554184 149 50 2 0.4238 34.346203 35.102530 3.611904 150 50 2 0.4238 33.596205 0.287262 3.453912 151 51 1 -0.8476 16.474590 20.953634 20.416700 152 51 2 0.4238 17.242350 21.582048 20.291640 153 51 2 0.4238 15.860255 21.731051 20.551660 154 52 1 -0.8476 21.150634 8.534827 22.329323 155 52 2 0.4238 21.963678 8.425008 21.757573 156 52 2 0.4238 21.368444 9.502937 22.453104 157 53 1 -0.8476 25.008650 23.252980 17.853346 158 53 2 0.4238 25.820457 23.599536 17.383380 159 53 2 0.4238 25.318871 23.678874 18.703273 160 54 1 -0.8476 16.711902 29.796101 4.795053 161 54 2 0.4238 17.263464 28.971030 4.672427 162 54 2 0.4238 17.546031 30.342204 4.872520 163 55 1 -0.8476 34.029089 34.370112 7.488645 164 55 2 0.4238 34.805149 34.300392 6.861852 165 55 2 0.4238 34.640603 34.696325 8.209503 166 56 1 -0.8476 27.120965 32.887530 5.053352 167 56 2 0.4238 28.082680 32.920935 4.781344 168 56 2 0.4238 27.100978 33.885979 5.105304 169 57 1 -0.8476 20.491970 10.185854 9.085037 170 57 2 0.4238 20.557490 9.289372 8.646827 171 57 2 0.4238 21.489092 10.227885 9.148136 172 58 1 -0.8476 8.482055 20.534887 15.286061 173 58 2 0.4238 8.299970 19.793033 14.640694 174 58 2 0.4238 9.464725 20.374439 15.193245 175 59 1 -0.8476 22.473072 5.963639 13.259157 176 59 2 0.4238 23.020616 5.131232 13.173750 177 59 2 0.4238 23.309520 6.510974 13.287094 178 60 1 -0.8476 23.585122 35.375497 11.283879 179 60 2 0.4238 24.374922 35.896171 10.959664 180 60 2 0.4238 23.219413 0.195820 11.716458 181 61 1 -0.8476 13.475699 34.819303 13.308300 182 61 2 0.4238 14.370130 34.601823 12.917537 183 61 2 0.4238 13.738528 35.781895 13.374163 184 62 1 -0.8476 31.794316 10.738765 16.364601 185 62 2 0.4238 32.729046 10.474003 16.127574 186 62 2 0.4238 32.146766 11.514661 16.887825 187 63 1 -0.8476 17.973036 0.721204 10.578713 188 63 2 0.4238 18.763934 1.324974 10.678429 189 63 2 0.4238 17.376700 1.518196 10.482858 190 64 1 -0.8476 27.744906 10.406680 21.285419 191 64 2 0.4238 28.642462 10.009428 21.094145 192 64 2 0.4238 28.185493 11.231208 21.640436 193 65 1 -0.8476 2.459760 2.672067 10.992898 194 65 2 0.4238 3.439668 2.663220 10.793642 195 65 2 0.4238 2.525455 3.629652 11.273461 196 66 1 -0.8476 35.388957 5.273009 21.166311 197 66 2 0.4238 0.127038 4.762141 20.731952 198 66 2 0.4238 0.055732 5.842514 21.641738 199 67 1 -0.8476 29.780827 2.165972 9.163812 200 67 2 0.4238 30.559430 1.571190 8.963786 201 67 2 0.4238 30.389248 2.959540 9.172403 202 68 1 -0.8476 9.395863 9.223223 18.237766 203 68 2 0.4238 10.033084 8.462889 18.111896 204 68 2 0.4238 10.166153 9.856774 18.310337 205 69 1 -0.8476 31.774109 27.368296 4.505855 206 69 2 0.4238 32.689463 27.317583 4.106412 207 69 2 0.4238 31.990534 28.266812 4.887733 208 70 1 -0.8476 18.666922 4.194728 10.643434 209 70 2 0.4238 19.232070 4.121304 9.821719 210 70 2 0.4238 19.455016 4.537314 11.154847 211 71 1 -0.8476 8.404858 6.021836 4.014317 212 71 2 0.4238 9.392510 5.870267 4.053941 213 71 2 0.4238 8.557393 7.009877 3.991742 214 72 1 -0.8476 34.086634 33.779316 16.870150 215 72 2 0.4238 34.333370 32.903294 16.455776 216 72 2 0.4238 35.054837 33.983937 17.014073 217 73 1 -0.8476 12.011179 12.239212 15.156317 218 73 2 0.4238 12.300245 12.381282 14.209608 219 73 2 0.4238 12.628446 12.967444 15.454075 220 74 1 -0.8476 17.653676 14.732176 9.018492 221 74 2 0.4238 18.191919 14.287406 8.302619 222 74 2 0.4238 18.484097 15.157046 9.378889 223 75 1 -0.8476 0.065385 20.126897 20.817482 224 75 2 0.4238 0.453259 20.667055 20.070633 225 75 2 0.4238 0.237435 20.880509 21.451885 226 76 1 -0.8476 30.621969 22.599466 21.843964 227 76 2 0.4238 31.528271 23.022086 21.846989 228 76 2 0.4238 30.199435 23.505691 21.829047 229 77 1 -0.8476 10.560624 2.822310 6.270480 230 77 2 0.4238 11.320475 2.346156 5.827869 231 77 2 0.4238 11.170364 3.580451 6.501651 232 78 1 -0.8476 17.553634 23.988544 8.218468 233 78 2 0.4238 18.020434 23.489901 7.488089 234 78 2 0.4238 18.431589 24.349080 8.533442 235 79 1 -0.8476 26.891650 0.469782 16.937869 236 79 2 0.4238 27.294430 0.363117 16.028809 237 79 2 0.4238 27.794509 0.679259 17.313322 238 80 1 -0.8476 30.407831 13.320352 5.350158 239 80 2 0.4238 30.713826 13.017857 4.447460 240 80 2 0.4238 31.336030 13.625978 5.562382 241 81 1 -0.8476 24.211979 10.005334 14.544653 242 81 2 0.4238 24.612512 10.829660 14.144578 243 81 2 0.4238 24.083147 10.488288 15.410769 244 82 1 -0.8476 7.615673 23.920827 8.715931 245 82 2 0.4238 8.105329 24.792705 8.724045 246 82 2 0.4238 6.745352 24.410128 8.660024 247 83 1 -0.8476 33.020299 31.164067 10.607417 248 83 2 0.4238 33.827505 30.671212 10.282590 249 83 2 0.4238 33.602719 31.918544 10.909993 250 84 1 -0.8476 2.428240 8.785107 5.420971 251 84 2 0.4238 3.378907 9.082437 5.332502 252 84 2 0.4238 2.185691 9.675342 5.806527 253 85 1 -0.8476 4.108422 12.304910 20.800482 254 85 2 0.4238 5.043188 12.193242 20.463223 255 85 2 0.4238 4.457816 12.765751 21.616295 256 86 1 -0.8476 11.599366 8.131137 14.678914 257 86 2 0.4238 12.324444 8.582118 14.158455 258 86 2 0.4238 11.395891 8.993439 15.142631 259 87 1 -0.8476 22.945133 19.384675 19.744761 260 87 2 0.4238 23.256279 19.904348 18.949067 261 87 2 0.4238 22.925830 20.225212 20.286172 262 88 1 -0.8476 7.915512 10.269633 4.085069 263 88 2 0.4238 8.586016 9.816146 3.497894 264 88 2 0.4238 8.557097 11.021481 4.237037 265 89 1 -0.8476 30.210094 6.399754 4.248663 266 89 2 0.4238 30.284194 5.616661 3.631189 267 89 2 0.4238 31.207319 6.453520 4.300148 268 90 1 -0.8476 16.700133 14.972168 21.730884 269 90 2 0.4238 17.610826 14.983862 21.317967 270 90 2 0.4238 16.778393 15.948779 21.931149 271 91 1 -0.8476 28.920336 29.750412 18.689609 272 91 2 0.4238 29.252632 30.288019 17.914652 273 91 2 0.4238 29.208187 30.475052 19.315739 274 92 1 -0.8476 11.400302 23.151349 18.933284 275 92 2 0.4238 12.392011 23.027328 18.899634 276 92 2 0.4238 11.527388 24.136691 19.047082 277 93 1 -0.8476 32.222819 5.706930 14.949913 278 93 2 0.4238 32.733379 5.733763 14.090489 279 93 2 0.4238 32.253986 6.705208 14.999598 280 94 1 -0.8476 3.855405 20.935390 19.141057 281 94 2 0.4238 4.161651 20.566686 18.263407 282 94 2 0.4238 4.512256 21.684545 19.055536 283 95 1 -0.8476 19.214164 11.653142 18.951484 284 95 2 0.4238 20.099029 11.334303 18.611844 285 95 2 0.4238 19.660985 12.440266 19.376673 286 96 1 -0.8476 23.041134 5.330704 8.266968 287 96 2 0.4238 23.912481 5.224810 7.787864 288 96 2 0.4238 23.469763 5.970217 8.905168 289 97 1 -0.8476 15.667853 27.166673 13.056097 290 97 2 0.4238 15.624765 26.541363 12.276911 291 97 2 0.4238 16.664406 27.084428 13.066992 292 98 1 -0.8476 16.128284 9.957299 12.451088 293 98 2 0.4238 16.656044 9.714254 11.637210 294 98 2 0.4238 16.468832 10.895649 12.391702 295 99 1 -0.8476 11.983599 31.041941 7.857424 296 99 2 0.4238 12.905151 31.429067 7.827837 297 99 2 0.4238 11.619075 31.930882 8.134739 298 100 1 -0.8476 5.553042 6.831671 16.626109 299 100 2 0.4238 6.392278 6.561241 16.154356 300 100 2 0.4238 5.876547 7.777307 16.659534 301 101 1 -0.8476 17.004706 35.360436 21.553900 302 101 2 0.4238 17.574154 0.178626 21.543554 303 101 2 0.4238 16.186458 35.928425 21.642546 304 102 1 -0.8476 10.257427 14.253753 10.504460 305 102 2 0.4238 11.175717 14.036824 10.173270 306 102 2 0.4238 10.646217 14.589916 11.362270 307 103 1 -0.8476 11.521924 7.645222 9.029097 308 103 2 0.4238 12.195529 7.872891 8.325945 309 103 2 0.4238 11.602248 8.568411 9.404958 310 104 1 -0.8476 14.877805 1.766283 22.829995 311 104 2 0.4238 14.848458 1.557983 21.852370 312 104 2 0.4238 15.854513 1.968288 22.757635 313 105 1 -0.8476 28.835137 19.694738 4.708346 314 105 2 0.4238 29.515519 19.431219 4.024505 315 105 2 0.4238 29.246522 20.604301 4.767149 316 106 1 -0.8476 31.980149 4.638557 18.669850 317 106 2 0.4238 32.518948 3.930771 18.212976 318 106 2 0.4238 32.819099 5.040098 19.037174 319 107 1 -0.8476 34.849489 29.240263 19.566789 320 107 2 0.4238 35.592982 28.975628 18.952633 321 107 2 0.4238 35.516631 29.597310 20.220577 322 108 1 -0.8476 31.813863 29.448023 7.930270 323 108 2 0.4238 32.539809 30.135324 7.905402 324 108 2 0.4238 31.128331 30.174056 7.984328 325 109 1 -0.8476 8.143423 35.533597 18.562926 326 109 2 0.4238 8.433283 0.243782 17.925551 327 109 2 0.4238 7.941863 0.226393 19.251523 328 110 1 -0.8476 6.351486 29.520414 4.297792 329 110 2 0.4238 7.230511 29.331988 3.859832 330 110 2 0.4238 6.724130 30.364945 4.682376 331 111 1 -0.8476 11.624263 13.300479 19.406883 332 111 2 0.4238 12.015285 12.623833 18.782983 333 111 2 0.4238 12.544243 13.607830 19.650134 334 112 1 -0.8476 18.850308 32.334752 21.074306 335 112 2 0.4238 19.496904 32.666073 20.387181 336 112 2 0.4238 19.330831 32.857427 21.778513 337 113 1 -0.8476 16.641679 9.802245 4.347547 338 113 2 0.4238 17.475012 9.262245 4.229406 339 113 2 0.4238 17.188684 10.638621 4.383048 340 114 1 -0.8476 31.277360 15.508059 20.834307 341 114 2 0.4238 32.049785 15.031476 20.414512 342 114 2 0.4238 31.830825 16.337376 20.911181 343 115 1 -0.8476 35.581673 27.113913 5.195098 344 115 2 0.4238 0.098962 26.266496 5.296985 345 115 2 0.4238 0.431149 27.628078 5.107917 346 116 1 -0.8476 28.548774 20.010008 12.163863 347 116 2 0.4238 28.929050 19.108547 11.957084 348 116 2 0.4238 29.471285 20.395680 12.179053 349 117 1 -0.8476 8.718080 6.186919 13.078618 350 117 2 0.4238 9.623777 6.587043 12.938567 351 117 2 0.4238 8.336938 7.100120 13.222815 352 118 1 -0.8476 12.455471 24.985766 22.088726 353 118 2 0.4238 13.026263 24.714176 21.313849 354 118 2 0.4238 13.186318 25.583946 22.417425 355 119 1 -0.8476 7.643207 13.571028 20.668194 356 119 2 0.4238 8.075281 13.347815 19.794416 357 119 2 0.4238 8.368036 14.233469 20.857389 358 120 1 -0.8476 19.822508 15.081779 5.056470 359 120 2 0.4238 20.715294 14.634602 5.002022 360 120 2 0.4238 20.272569 15.972405 5.121507 361 121 1 -0.8476 23.869572 20.274490 15.181596 362 121 2 0.4238 23.963327 19.792839 14.310263 363 121 2 0.4238 24.858718 20.419008 15.208142 364 122 1 -0.8476 34.772453 22.472050 8.137788 365 122 2 0.4238 35.423922 21.927249 7.609791 366 122 2 0.4238 35.438692 23.215785 8.192420 367 123 1 -0.8476 29.756368 9.257777 5.126556 368 123 2 0.4238 30.671325 9.618027 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