Corrosion 发表于 2026-3-14 16:26 已解决：每0.5埃区间内的平均粒子数 |
sobereva 发表于 2026-3-13 23:15 卢老师，您好，目前又遇到个问题：在统计水密度分布、氢键密度分布或者其他密度时，Z方设置bins的尺寸时，多少埃合适。 |
sobereva 发表于 2026-3-13 23:15 好的，谢谢卢老师的解答。 |
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自己写脚本或者用awk，给pdb里添加残基名 如果嫌麻烦，直接在VMD里用serial按照原子序号范围选择水就完了，参考下文 VMD里原子选择语句的语法和例子 http://sobereva.com/504（http://bbs.keinsci.com/thread-14267-1-1.html） |
嘤嘤嘤 发表于 2026-3-12 21:30 脚本已更新在最初的帖子中 .tcl，拿别的结构试过，脚本应该没问题。 |
| 把你的脚本发出来看一下啊，可能脚本有问题。 |
Diotima 发表于 2026-3-12 16:31 我AIMD得到的结果文件里面是没有的。现在不知道该如何解决了。 |
Corrosion 发表于 2026-3-12 15:36 原始文件没有的信息，转换一下也不会有吧？ |
本帖最后由 Corrosion 于 2026-3-12 15:57 编辑 sobereva 发表于 2026-3-12 07:18 谢谢卢老师的回复。 我把.xyz文件在VMD中另存为.pdb格式的轨迹文件，发现还是识别不到水分子。请问您还有其他方法解决吗？万分感谢 最初.xyz文件是用Multiwfn设置输出文件，然后跑AIMD后得到的轨迹文件。 pdb中的部分内容如下： CRYST1 9.576 12.849 52.849 90.00 90.00 90.00 P 1 1 ATOM 1 Ir X 1 9.576 3.212 2.482 0.00 0.00 IR ATOM 2 Ir X 1 9.576 0.000 5.695 0.00 0.00 IR ATOM 3 Ir X 1 9.532 3.236 8.886 0.00 0.00 IR ATOM 4 Ir X 1 9.551 0.081 12.147 0.00 0.00 IR ATOM 5 Ir X 1 1.596 0.000 2.482 0.00 0.00 IR ATOM 6 Ir X 1 1.596 3.212 5.695 0.00 0.00 IR ATOM 7 Ir X 1 1.602 0.033 8.900 0.00 0.00 IR ATOM 8 Ir X 1 1.500 3.307 12.041 0.00 0.00 IR ATOM 9 O X 1 1.596 4.442 2.482 0.00 0.00 O ATOM 10 O X 1 1.596 1.230 5.695 0.00 0.00 O ATOM 11 O X 1 1.581 4.451 8.832 0.00 0.00 O ATOM 12 O X 1 1.530 1.301 11.915 0.00 0.00 O ATOM 13 O X 1 1.596 1.982 2.482 0.00 0.00 O ATOM 14 O X 1 1.596 5.194 5.695 0.00 0.00 O ATOM 15 O X 1 1.630 2.007 8.836 0.00 0.00 O ATOM 16 O X 1 1.567 5.314 11.961 0.00 0.00 O ATOM 17 O X 1 9.576 3.212 0.500 0.00 0.00 O ATOM 18 O X 1 0.000 0.000 3.712 0.00 0.00 O ATOM 19 O X 1 9.576 3.212 6.924 0.00 0.00 O ATOM 20 O X 1 0.039 12.796 10.159 0.00 0.00 O ATOM 21 O X 1 9.513 3.297 13.245 0.00 0.00 O ATOM 22 O X 1 9.576 0.000 1.252 0.00 0.00 O ATOM 23 O X 1 9.576 3.212 4.464 0.00 0.00 O ATOM 24 O X 1 0.013 0.020 7.664 0.00 0.00 O ATOM 25 O X 1 9.525 3.308 10.795 0.00 0.00 O ATOM 26 O X 1 9.540 0.249 13.939 0.00 0.00 O ATOM 27 Ir X 1 3.192 3.212 2.482 0.00 0.00 IR ATOM 28 Ir X 1 3.192 0.000 5.695 0.00 0.00 IR ATOM 29 Ir X 1 3.181 3.221 8.866 0.00 0.00 IR ATOM 30 Ir X 1 3.165 0.087 12.131 0.00 0.00 IR ATOM 31 Ir X 1 4.788 0.000 2.482 0.00 0.00 IR ATOM 32 Ir X 1 4.788 3.212 5.695 0.00 0.00 IR ATOM 33 Ir X 1 4.750 12.820 8.894 0.00 0.00 IR ATOM 34 Ir X 1 4.726 3.272 12.019 0.00 0.00 IR ATOM 35 O X 1 4.788 4.442 2.482 0.00 0.00 O ATOM 36 O X 1 4.788 1.230 5.695 0.00 0.00 O ATOM 37 O X 1 4.779 4.459 8.855 0.00 0.00 O ATOM 38 O X 1 4.791 1.318 11.859 0.00 0.00 O ATOM 39 O X 1 4.788 1.982 2.482 0.00 0.00 O ATOM 40 O X 1 4.788 5.194 5.695 0.00 0.00 O ATOM 41 O X 1 4.772 1.969 8.891 0.00 0.00 O ATOM 42 O X 1 4.761 5.262 12.009 0.00 0.00 O ATOM 43 O X 1 3.192 3.212 0.500 0.00 0.00 O ATOM 44 O X 1 3.192 0.000 3.712 0.00 0.00 O ATOM 45 O X 1 3.192 3.212 6.924 0.00 0.00 O ATOM 46 O X 1 3.199 0.008 10.140 0.00 0.00 O ATOM 47 O X 1 3.125 3.297 13.208 0.00 0.00 O ATOM 48 O X 1 3.192 0.000 1.252 0.00 0.00 O ATOM 49 O X 1 3.192 3.212 4.464 0.00 0.00 O ATOM 50 O X 1 3.231 12.837 7.688 0.00 0.00 O ATOM 51 O X 1 3.151 3.332 10.828 0.00 0.00 O ATOM 52 O X 1 3.230 0.199 13.941 0.00 0.00 O ATOM 53 Ir X 1 6.384 3.212 2.482 0.00 0.00 IR ATOM 54 Ir X 1 6.384 0.000 5.695 0.00 0.00 IR ATOM 55 Ir X 1 6.383 3.252 8.837 0.00 0.00 IR ATOM 56 Ir X 1 6.387 0.078 12.071 0.00 0.00 IR ATOM 57 Ir X 1 7.980 0.000 2.482 0.00 0.00 IR ATOM 58 Ir X 1 7.980 3.212 5.695 0.00 0.00 IR ATOM 59 Ir X 1 8.008 12.846 8.891 0.00 0.00 IR ATOM 60 Ir X 1 7.974 3.295 12.030 0.00 0.00 IR ATOM 61 O X 1 7.980 4.442 2.482 0.00 0.00 O ATOM 62 O X 1 7.980 1.230 5.695 0.00 0.00 O ATOM 63 O X 1 7.941 4.483 8.859 0.00 0.00 O ATOM 64 O X 1 7.976 1.292 11.875 0.00 0.00 O ATOM 65 O X 1 7.980 1.982 2.482 0.00 0.00 O ATOM 66 O X 1 7.980 5.194 5.695 0.00 0.00 O ATOM 67 O X 1 7.957 2.012 8.830 0.00 0.00 O ATOM 68 O X 1 7.972 5.300 11.928 0.00 0.00 O ATOM 69 O X 1 6.384 3.212 0.500 0.00 0.00 O ATOM 70 O X 1 6.384 0.000 3.712 0.00 0.00 O ATOM 71 O X 1 6.384 3.212 6.924 0.00 0.00 O ATOM 72 O X 1 6.376 12.812 10.154 0.00 0.00 O ATOM 73 O X 1 6.362 3.236 13.168 0.00 0.00 O ATOM 74 O X 1 6.384 0.000 1.252 0.00 0.00 O ATOM 75 O X 1 6.384 3.212 4.464 0.00 0.00 O ATOM 76 O X 1 6.352 0.029 7.664 0.00 0.00 O ATOM 77 O X 1 6.324 3.285 10.802 0.00 0.00 O ATOM 78 O X 1 6.292 0.199 13.936 0.00 0.00 O ATOM 79 Ir X 1 0.000 9.637 2.482 0.00 0.00 IR ATOM 80 Ir X 1 9.576 6.424 5.695 0.00 0.00 IR ATOM 81 Ir X 1 0.003 9.671 8.916 0.00 0.00 IR ATOM 82 Ir X 1 9.569 6.528 12.109 0.00 0.00 IR ATOM 83 Ir X 1 1.596 6.424 2.482 0.00 0.00 IR ATOM 84 Ir X 1 1.596 9.637 5.695 0.00 0.00 IR ATOM 85 Ir X 1 1.582 6.451 8.868 0.00 0.00 IR ATOM 86 Ir X 1 1.603 9.749 12.028 0.00 0.00 IR ATOM 87 O X 1 1.596 10.867 2.482 0.00 0.00 O ATOM 88 O X 1 1.596 7.654 5.695 0.00 0.00 O ATOM 89 O X 1 1.609 10.852 8.907 0.00 0.00 O ATOM 90 O X 1 1.603 7.760 11.925 0.00 0.00 O ATOM 91 O X 1 1.596 8.407 2.482 0.00 0.00 O ATOM 92 O X 1 1.596 11.619 5.695 0.00 0.00 O ATOM 93 O X 1 1.573 8.423 8.851 0.00 0.00 O ATOM 94 O X 1 1.592 11.710 12.054 0.00 0.00 O ATOM 95 O X 1 0.000 9.637 0.500 0.00 0.00 O ATOM 96 O X 1 9.576 6.424 3.712 0.00 0.00 O ATOM 97 O X 1 9.576 9.637 6.924 0.00 0.00 O ATOM 98 O X 1 9.554 6.506 10.082 0.00 0.00 O ATOM 99 O X 1 9.558 9.651 13.199 0.00 0.00 O ATOM 100 O X 1 9.576 6.424 1.252 0.00 0.00 O ATOM 101 O X 1 9.576 9.637 4.464 0.00 0.00 O ATOM 102 O X 1 9.538 6.463 7.656 0.00 0.00 O ATOM 103 O X 1 9.570 9.699 10.829 0.00 0.00 O ATOM 104 O X 1 9.509 6.493 13.941 0.00 0.00 O ATOM 105 Ir X 1 3.192 9.637 2.482 0.00 0.00 IR ATOM 106 Ir X 1 3.192 6.424 5.695 0.00 0.00 IR ATOM 107 Ir X 1 3.161 9.614 8.842 0.00 0.00 IR ATOM 108 Ir X 1 3.190 6.524 12.077 0.00 0.00 IR ATOM 109 Ir X 1 4.788 6.424 2.482 0.00 0.00 IR ATOM 110 Ir X 1 4.788 9.637 5.695 0.00 0.00 IR ATOM 111 Ir X 1 4.830 6.459 8.857 0.00 0.00 IR ATOM 112 Ir X 1 4.775 9.696 12.071 0.00 0.00 IR ATOM 113 O X 1 4.788 10.867 2.482 0.00 0.00 O ATOM 114 O X 1 4.788 7.654 5.695 0.00 0.00 O ATOM 115 O X 1 4.743 10.860 8.884 0.00 0.00 O ATOM 116 O X 1 4.782 7.726 11.917 0.00 0.00 O ATOM 117 O X 1 4.788 8.407 2.482 0.00 0.00 O ATOM 118 O X 1 4.788 11.619 5.695 0.00 0.00 O ATOM 119 O X 1 4.764 8.433 8.925 0.00 0.00 O ATOM 120 O X 1 4.764 11.661 12.023 0.00 0.00 O ATOM 121 O X 1 3.192 9.637 0.500 0.00 0.00 O ATOM 122 O X 1 3.192 6.424 3.712 0.00 0.00 O ATOM 123 O X 1 3.192 9.637 6.924 0.00 0.00 O ATOM 124 O X 1 3.207 6.440 10.092 0.00 0.00 O ATOM 125 O X 1 3.194 9.703 13.225 0.00 0.00 O ATOM 126 O X 1 3.192 6.424 1.252 0.00 0.00 O ATOM 127 O X 1 3.192 9.637 4.464 0.00 0.00 O ATOM 128 O X 1 3.193 6.479 7.638 0.00 0.00 O ATOM 129 O X 1 3.192 9.711 10.804 0.00 0.00 O ATOM 130 O X 1 3.190 6.565 13.744 0.00 0.00 O ATOM 131 Ir X 1 6.384 9.637 2.482 0.00 0.00 IR ATOM 132 Ir X 1 6.384 6.424 5.695 0.00 0.00 IR ATOM 133 Ir X 1 6.363 9.691 8.875 0.00 0.00 IR ATOM 134 Ir X 1 6.379 6.520 12.079 0.00 0.00 IR ATOM 135 Ir X 1 7.980 6.424 2.482 0.00 0.00 IR ATOM 136 Ir X 1 7.980 9.637 5.695 0.00 0.00 IR ATOM 137 Ir X 1 7.944 6.455 8.850 0.00 0.00 IR ATOM 138 Ir X 1 7.966 9.701 12.033 0.00 0.00 IR ATOM 139 O X 1 7.980 10.867 2.482 0.00 0.00 O ATOM 140 O X 1 7.980 7.654 5.695 0.00 0.00 O ATOM 141 O X 1 7.974 10.916 8.853 0.00 0.00 O ATOM 142 O X 1 7.971 7.742 11.912 0.00 0.00 O ATOM 143 O X 1 7.980 8.407 2.482 0.00 0.00 O ATOM 144 O X 1 7.980 11.619 5.695 0.00 0.00 O ATOM 145 O X 1 7.934 8.456 8.924 0.00 0.00 O ATOM 146 O X 1 7.983 11.659 12.127 0.00 0.00 O ATOM 147 O X 1 6.384 9.637 0.500 0.00 0.00 O ATOM 148 O X 1 6.384 6.424 3.712 0.00 0.00 O ATOM 149 O X 1 6.384 9.637 6.924 0.00 0.00 O ATOM 150 O X 1 6.404 6.483 10.104 0.00 0.00 O ATOM 151 O X 1 6.402 9.607 13.195 0.00 0.00 O ATOM 152 O X 1 6.384 6.424 1.252 0.00 0.00 O ATOM 153 O X 1 6.384 9.637 4.464 0.00 0.00 O ATOM 154 O X 1 6.358 6.414 7.640 0.00 0.00 O ATOM 155 O X 1 6.403 9.777 10.813 0.00 0.00 O ATOM 156 O X 1 6.539 6.491 13.765 0.00 0.00 O ATOM 157 O X 1 5.419 2.777 19.985 0.00 0.00 O ATOM 158 H X 1 6.348 3.094 20.093 0.00 0.00 H ATOM 159 H X 1 4.943 2.716 20.823 0.00 0.00 H ATOM 160 O X 1 3.954 8.847 19.839 0.00 0.00 O ATOM 161 H X 1 2.937 8.923 19.764 0.00 0.00 H ATOM 162 H X 1 4.003 8.394 20.700 0.00 0.00 H ATOM 163 O X 1 6.666 1.654 26.338 0.00 0.00 O ATOM 164 H X 1 5.830 2.047 26.671 0.00 0.00 H ATOM 165 H X 1 6.561 1.529 25.330 0.00 0.00 H ATOM 166 O X 1 1.963 6.671 33.510 0.00 0.00 O ATOM 167 H X 1 1.067 6.626 33.139 0.00 0.00 H ATOM 168 H X 1 1.954 5.967 34.199 0.00 0.00 H ATOM 169 O X 1 7.165 12.080 17.705 0.00 0.00 O ATOM 170 H X 1 6.371 12.629 17.766 0.00 0.00 H ATOM 171 H X 1 6.869 11.232 17.313 0.00 0.00 H ATOM 172 O X 1 4.167 7.155 22.265 0.00 0.00 O ATOM 173 H X 1 3.829 7.437 23.121 0.00 0.00 H ATOM 174 H X 1 5.147 7.078 22.283 0.00 0.00 H ATOM 175 O X 1 3.220 10.005 26.917 0.00 0.00 O ATOM 176 H X 1 2.589 9.537 27.561 0.00 0.00 H ATOM 177 H X 1 4.077 9.866 27.300 0.00 0.00 H ATOM 178 O X 1 7.010 9.187 20.229 0.00 0.00 O ATOM 179 H X 1 7.743 9.508 19.671 0.00 0.00 H ATOM 180 H X 1 6.558 8.651 19.543 0.00 0.00 H ATOM 181 O X 1 3.898 2.329 22.120 0.00 0.00 O ATOM 182 H X 1 3.209 1.603 22.160 0.00 0.00 H ATOM 183 H X 1 3.681 2.961 22.822 0.00 0.00 H ATOM 184 O X 1 0.506 4.211 31.235 0.00 0.00 O ATOM 185 H X 1 9.371 3.880 30.634 0.00 0.00 H ATOM 186 H X 1 1.306 4.052 30.627 0.00 0.00 H ATOM 187 O X 1 1.075 11.317 21.444 0.00 0.00 O ATOM 188 H X 1 1.409 10.463 21.093 0.00 0.00 H ATOM 189 H X 1 1.871 11.829 21.695 0.00 0.00 H ATOM 190 O X 1 5.172 8.079 17.273 0.00 0.00 O ATOM 191 H X 1 4.713 8.414 18.080 0.00 0.00 H ATOM 192 H X 1 4.897 7.160 17.187 0.00 0.00 H ATOM 193 O X 1 2.999 5.695 26.170 0.00 0.00 O ATOM 194 H X 1 3.942 5.618 26.439 0.00 0.00 H ATOM 195 H X 1 2.451 5.011 26.636 0.00 0.00 H ATOM 196 O X 1 9.376 5.944 27.432 0.00 0.00 O ATOM 197 H X 1 8.700 5.624 28.022 0.00 0.00 H ATOM 198 H X 1 9.136 5.629 26.587 0.00 0.00 H ATOM 199 O X 1 0.985 4.510 20.603 0.00 0.00 O ATOM 200 H X 1 1.430 4.818 19.708 0.00 0.00 H ATOM 201 H X 1 1.643 3.869 21.011 0.00 0.00 H ATOM 202 O X 1 0.373 12.681 25.868 0.00 0.00 O ATOM 203 H X 1 0.093 0.765 25.983 0.00 0.00 H ATOM 204 H X 1 9.458 12.154 26.506 0.00 0.00 H ATOM 205 O X 1 8.136 3.874 29.098 0.00 0.00 O ATOM 206 H X 1 7.222 4.055 29.259 0.00 0.00 H ATOM 207 H X 1 8.253 3.582 28.179 0.00 0.00 H ATOM 208 O X 1 6.816 6.382 22.330 0.00 0.00 O ATOM 209 H X 1 6.711 5.403 22.262 0.00 0.00 H ATOM 210 H X 1 7.702 6.670 22.017 0.00 0.00 H ATOM 211 O X 1 5.781 5.694 26.803 0.00 0.00 O ATOM 212 H X 1 6.371 4.992 27.002 0.00 0.00 H ATOM 213 H X 1 6.296 6.340 26.267 0.00 0.00 H ATOM 214 O X 1 5.721 9.976 31.970 0.00 0.00 O ATOM 215 H X 1 5.599 10.363 32.844 0.00 0.00 H ATOM 216 H X 1 5.921 10.790 31.400 0.00 0.00 H ATOM 217 O X 1 9.221 4.284 24.586 0.00 0.00 O ATOM 218 H X 1 0.509 4.419 24.085 0.00 0.00 H ATOM 219 H X 1 8.619 4.219 23.817 0.00 0.00 H ATOM 220 O X 1 5.436 8.787 28.243 0.00 0.00 O ATOM 221 H X 1 6.315 8.493 27.936 0.00 0.00 H ATOM 222 H X 1 5.378 8.318 29.071 0.00 0.00 H ATOM 223 O X 1 5.386 9.880 24.851 0.00 0.00 O ATOM 224 H X 1 6.097 10.171 24.195 0.00 0.00 H ATOM 225 H X 1 5.731 9.034 25.173 0.00 0.00 H ATOM 226 O X 1 4.743 1.580 30.373 0.00 0.00 O ATOM 227 H X 1 5.187 1.073 29.687 0.00 0.00 H ATOM 228 H X 1 5.484 1.671 31.043 0.00 0.00 H ATOM 229 O X 1 0.069 7.353 16.905 0.00 0.00 O ATOM 230 H X 1 9.397 6.890 16.107 0.00 0.00 H ATOM 231 H X 1 0.424 6.657 17.529 0.00 0.00 H ATOM 232 O X 1 7.134 9.572 16.011 0.00 0.00 O ATOM 233 H X 1 6.453 8.903 16.194 0.00 0.00 H ATOM 234 H X 1 7.513 9.380 15.157 0.00 0.00 H ATOM 235 O X 1 6.473 11.996 30.144 0.00 0.00 O ATOM 236 H X 1 7.071 12.832 30.243 0.00 0.00 H ATOM 237 H X 1 6.772 11.452 29.349 0.00 0.00 H ATOM 238 O X 1 0.345 11.996 30.144 0.00 0.00 O ATOM 239 H X 1 1.232 11.999 29.853 0.00 0.00 H ATOM 240 H X 1 9.513 12.005 29.271 0.00 0.00 H ATOM 241 O X 1 4.747 0.336 18.787 0.00 0.00 O ATOM 242 H X 1 5.100 1.161 19.303 0.00 0.00 H ATOM 243 H X 1 4.669 12.394 19.439 0.00 0.00 H ATOM 244 O X 1 9.267 2.374 26.623 0.00 0.00 O ATOM 245 H X 1 8.377 2.006 26.591 0.00 0.00 H ATOM 246 H X 1 9.225 2.989 25.834 0.00 0.00 H ATOM 247 O X 1 3.085 11.604 15.924 0.00 0.00 O ATOM 248 H X 1 2.298 12.125 16.166 0.00 0.00 H ATOM 249 H X 1 2.612 10.765 15.655 0.00 0.00 H ATOM 250 O X 1 6.411 7.660 30.704 0.00 0.00 O ATOM 251 H X 1 6.269 8.434 31.290 0.00 0.00 H ATOM 252 H X 1 7.286 7.313 30.874 0.00 0.00 H ATOM 253 O X 1 8.658 2.885 33.275 0.00 0.00 O ATOM 254 H X 1 8.016 3.544 33.537 0.00 0.00 H ATOM 255 H X 1 9.367 3.380 32.820 0.00 0.00 H ATOM 256 O X 1 2.792 7.929 24.785 0.00 0.00 O ATOM 257 H X 1 2.645 7.126 25.402 0.00 0.00 H ATOM 258 H X 1 3.131 8.593 25.352 0.00 0.00 H ATOM 259 O X 1 6.988 10.715 22.857 0.00 0.00 O ATOM 260 H X 1 7.937 10.822 23.139 0.00 0.00 H ATOM 261 H X 1 6.827 9.871 22.457 0.00 0.00 H ATOM 262 O X 1 7.056 7.110 24.969 0.00 0.00 O ATOM 263 H X 1 6.988 6.808 24.032 0.00 0.00 H ATOM 264 H X 1 7.978 7.525 25.080 0.00 0.00 H ATOM 265 O X 1 9.176 10.005 18.363 0.00 0.00 O ATOM 266 H X 1 8.545 9.537 17.753 0.00 0.00 H ATOM 267 H X 1 0.192 10.461 17.737 0.00 0.00 H ATOM 268 O X 1 2.572 4.648 23.549 0.00 0.00 O ATOM 269 H X 1 2.842 5.285 22.867 0.00 0.00 H ATOM 270 H X 1 2.872 5.191 24.323 0.00 0.00 H ATOM 271 O X 1 0.244 8.387 24.437 0.00 0.00 O ATOM 272 H X 1 1.201 8.078 24.543 0.00 0.00 H ATOM 273 H X 1 0.287 9.385 24.313 0.00 0.00 H ATOM 274 O X 1 0.325 10.872 23.758 0.00 0.00 O ATOM 275 H X 1 0.448 11.582 24.414 0.00 0.00 H ATOM 276 H X 1 0.846 11.112 22.944 0.00 0.00 H ATOM 277 O X 1 3.086 12.258 25.722 0.00 0.00 O ATOM 278 H X 1 3.197 11.295 26.061 0.00 0.00 H ATOM 279 H X 1 2.188 12.465 25.907 0.00 0.00 H ATOM 280 O X 1 1.170 2.789 17.381 0.00 0.00 O ATOM 281 H X 1 1.977 2.254 17.053 0.00 0.00 H ATOM 282 H X 1 0.398 2.204 17.410 0.00 0.00 H ATOM 283 O X 1 8.525 11.369 27.909 0.00 0.00 O ATOM 284 H X 1 8.630 10.432 28.066 0.00 0.00 H ATOM 285 H X 1 7.616 11.501 27.447 0.00 0.00 H ATOM 286 O X 1 1.742 5.165 17.967 0.00 0.00 O ATOM 287 H X 1 1.314 4.274 17.722 0.00 0.00 H ATOM 288 H X 1 2.730 5.108 17.946 0.00 0.00 H ATOM 289 O X 1 9.308 6.883 31.775 0.00 0.00 O ATOM 290 H X 1 0.169 7.563 31.252 0.00 0.00 H ATOM 291 H X 1 9.446 6.065 31.335 0.00 0.00 H ATOM 292 O X 1 0.297 9.043 30.408 0.00 0.00 O ATOM 293 H X 1 1.245 9.347 30.260 0.00 0.00 H ATOM 294 H X 1 9.403 9.893 30.554 0.00 0.00 H ATOM 295 O X 1 9.454 6.989 21.790 0.00 0.00 O ATOM 296 H X 1 0.302 6.076 21.718 0.00 0.00 H ATOM 297 H X 1 0.068 7.272 22.753 0.00 0.00 H ATOM 298 O X 1 2.965 9.178 30.331 0.00 0.00 O ATOM 299 H X 1 3.641 9.807 30.499 0.00 0.00 H ATOM 300 H X 1 3.198 8.387 30.792 0.00 0.00 H ATOM 301 O X 1 3.186 12.536 22.725 0.00 0.00 O ATOM 302 H X 1 3.198 12.405 23.686 0.00 0.00 H ATOM 303 H X 1 3.926 12.100 22.290 0.00 0.00 H ATOM 304 O X 1 0.113 0.175 16.572 0.00 0.00 O ATOM 305 H X 1 0.119 0.524 15.662 0.00 0.00 H ATOM 306 H X 1 8.747 12.796 16.732 0.00 0.00 H ATOM 307 O X 1 6.088 11.718 27.035 0.00 0.00 O ATOM 308 H X 1 5.916 10.981 26.398 0.00 0.00 H ATOM 309 H X 1 6.056 12.574 26.516 0.00 0.00 H ATOM 310 O X 1 8.043 0.977 31.365 0.00 0.00 O ATOM 311 H X 1 8.851 0.719 30.857 0.00 0.00 H ATOM 312 H X 1 8.228 1.681 32.050 0.00 0.00 H ATOM 313 O X 1 6.166 1.140 23.655 0.00 0.00 O ATOM 314 H X 1 5.303 1.334 23.242 0.00 0.00 H ATOM 315 H X 1 6.431 0.272 23.320 0.00 0.00 H ATOM 316 O X 1 4.163 1.832 27.044 0.00 0.00 O ATOM 317 H X 1 3.888 0.898 26.923 0.00 0.00 H ATOM 318 H X 1 3.413 2.411 27.235 0.00 0.00 H ATOM 319 O X 1 8.710 0.342 19.925 0.00 0.00 O ATOM 320 H X 1 8.241 12.761 19.183 0.00 0.00 H ATOM 321 H X 1 9.404 12.572 20.202 0.00 0.00 H ATOM 322 O X 1 1.993 3.648 27.570 0.00 0.00 O ATOM 323 H X 1 2.401 3.932 28.467 0.00 0.00 H ATOM 324 H X 1 1.019 3.438 27.715 0.00 0.00 H ATOM 325 O X 1 4.784 11.235 20.582 0.00 0.00 O ATOM 326 H X 1 5.701 11.009 20.854 0.00 0.00 H ATOM 327 H X 1 4.457 10.300 20.325 0.00 0.00 H ATOM 328 O X 1 8.113 2.983 19.722 0.00 0.00 O ATOM 329 H X 1 8.365 2.047 19.694 0.00 0.00 H ATOM 330 H X 1 8.882 3.563 19.798 0.00 0.00 H ATOM 331 O X 1 1.213 8.782 20.224 0.00 0.00 O ATOM 332 H X 1 0.549 8.853 19.461 0.00 0.00 H ATOM 333 H X 1 0.678 8.360 20.941 0.00 0.00 H ATOM 334 O X 1 7.543 3.688 22.514 0.00 0.00 O ATOM 335 H X 1 7.947 3.337 21.693 0.00 0.00 H ATOM 336 H X 1 7.180 2.870 22.950 0.00 0.00 H ATOM 337 O X 1 3.400 6.745 31.270 0.00 0.00 O ATOM 338 H X 1 4.386 6.733 31.244 0.00 0.00 H ATOM 339 H X 1 3.155 6.688 32.224 0.00 0.00 H ATOM 340 O X 1 3.399 1.658 16.705 0.00 0.00 O ATOM 341 H X 1 3.827 1.221 17.573 0.00 0.00 H ATOM 342 H X 1 4.208 1.499 16.136 0.00 0.00 H ATOM 343 O X 1 3.137 3.910 30.104 0.00 0.00 O ATOM 344 H X 1 3.546 4.675 30.556 0.00 0.00 H ATOM 345 H X 1 3.635 3.043 30.352 0.00 0.00 H ATOM 346 O X 1 8.747 8.645 27.293 0.00 0.00 O ATOM 347 H X 1 9.108 8.648 26.387 0.00 0.00 H ATOM 348 H X 1 9.287 7.955 27.606 0.00 0.00 H ATOM 349 O X 1 1.057 9.581 15.785 0.00 0.00 O ATOM 350 H X 1 0.557 9.556 14.937 0.00 0.00 H ATOM 351 H X 1 0.972 8.677 16.224 0.00 0.00 H ATOM 352 O X 1 4.328 4.490 17.841 0.00 0.00 O ATOM 353 H X 1 4.231 3.833 17.100 0.00 0.00 H ATOM 354 H X 1 4.728 3.943 18.573 0.00 0.00 H END |
| xyz文件里没有残基名信息，因此没法判断哪些是water。改用pdb、gro等包含残基名的格式 |
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