<DIV>
<DIV>
<DIV>Thanks, Dear Paul !</DIV>
<DIV> </DIV>
<DIV>This .gro file is obtained after EM (energy minimization) from a randomly produced .gro file. It did not work when mdrun.</DIV>
<DIV> </DIV>
<DIV>I ran one more time on EM and get another .gro file as shown below, it did not work too when mdrun.</DIV>
<DIV> </DIV>
<DIV>Do you know how what is it the problem?</DIV>
<DIV> </DIV>
<DIV>Thanks for your advice.</DIV>
<DIV> </DIV>
<DIV>------ <FONT size=2></DIV>
<P>Argon</P>
<P>100</P>
<P>1Argon AR 1 1.028 0.808 1.010</P>
<P>2Argon AR 2 0.085 1.742 0.919</P>
<P>3Argon AR 3 1.423 0.954 0.283</P>
<P>4Argon AR 4 0.145 0.305 0.218</P>
<P>5Argon AR 5 1.954 0.259 1.575</P>
<P>6Argon AR 6 1.115 0.058 1.524</P>
<P>7Argon AR 7 1.396 1.736 1.537</P>
<P>8Argon AR 8 1.685 1.042 1.061</P>
<P>9Argon AR 9 1.647 1.386 0.240</P>
<P>10Argon AR 10 1.791 1.013 0.578</P>
<P>11Argon AR 11 1.015 1.830 0.234</P>
<P>12Argon AR 12 1.651 1.343 1.823</P>
<P>13Argon AR 13 0.320 1.743 1.789</P>
<P>14Argon AR 14 1.718 1.858 0.063</P>
<P>15Argon AR 15 1.016 0.349 0.849</P>
<P>16Argon AR 16 0.207 1.010 1.687</P>
<P>17Argon AR 17 0.886 1.356 2.029</P>
<P>18Argon AR 18 0.595 1.124 0.265</P>
<P>19Argon AR 19 1.336 1.109 0.742</P>
<P>20Argon AR 20 1.370 1.380 1.199</P>
<P>21Argon AR 21 1.089 0.667 0.510</P>
<P>22Argon AR 22 1.836 0.072 0.412</P>
<P>23Argon AR 23 0.447 0.991 1.222</P>
<P>24Argon AR 24 1.173 1.361 0.320</P>
<P>25Argon AR 25 1.938 1.685 0.491</P>
<P>26Argon AR 26 2.099 1.431 1.629</P>
<P>27Argon AR 27 1.407 0.079 0.206</P>
<P>28Argon AR 28 0.211 0.978 0.515</P>
<P>29Argon AR 29 0.988 0.901 0.119</P>
<P>30Argon AR 30 1.419 0.146 0.718</P>
<P>31Argon AR 31 0.389 0.178 1.496</P>
<P>32Argon AR 32 1.434 1.790 0.494</P>
<P>33Argon AR 33 1.275 0.956 1.842</P>
<P>34Argon AR 34 0.577 0.082 0.237</P>
<P>35Argon AR 35 1.133 1.328 1.599</P>
<P>36Argon AR 36 0.367 1.315 2.003</P>
<P>37Argon AR 37 0.214 0.519 0.628</P>
<P>38Argon AR 38 1.638 1.479 0.804</P>
<P>39Argon AR 39 1.699 0.844 2.025</P>
<P>40Argon AR 40 1.080 0.046 1.991</P>
<P>41Argon AR 41 0.472 1.263 0.816</P>
<P>42Argon AR 42 2.090 1.302 0.805</P>
<P>43Argon AR 43 0.361 0.456 1.092</P>
<P>44Argon AR 44 0.634 2.099 1.862</P>
<P>45Argon AR 45 0.007 0.811 0.930</P>
<P>46Argon AR 46 2.065 1.570 2.085</P>
<P>47Argon AR 47 0.321 1.483 1.241</P>
<P>48Argon AR 48 1.346 0.874 1.358</P>
<P>49Argon AR 49 0.291 0.813 0.059</P>
<P>50Argon AR 50 1.007 0.223 0.378</P>
<P>51Argon AR 51 0.838 0.451 2.087</P>
<P>52Argon AR 52 0.952 1.968 0.688</P>
<P>53Argon AR 53 1.971 0.675 0.299</P>
<P>54Argon AR 54 1.303 1.887 1.068</P>
<P>55Argon AR 55 0.610 0.615 0.362</P>
<P>56Argon AR 56 2.058 0.192 1.113</P>
<P>57Argon AR 57 0.605 1.828 1.427</P>
<P>58Argon AR 58 1.517 0.058 1.800</P>
<P>59Argon AR 59 0.812 0.443 1.264</P>
<P>60Argon AR 60 0.112 0.062 0.675</P>
<P>61Argon AR 61 1.451 0.656 0.837</P>
<P>62Argon AR 62 0.753 1.516 0.497</P>
<P>63Argon AR 63 0.503 0.641 1.552</P>
<P>64Argon AR 64 0.249 1.452 0.392</P>
<P>65Argon AR 65 0.873 2.090 1.139</P>
<P>66Argon AR 66 0.886 1.081 0.629</P>
<P>67Argon AR 67 1.813 1.592 1.253</P>
<P>68Argon AR 68 2.077 0.621 1.859</P>
<P>69Argon AR 69 0.695 1.666 0.982</P>
<P>70Argon AR 70 0.631 1.345 1.581</P>
<P>71Argon AR 71 1.780 0.959 1.565</P>
<P>72Argon AR 72 1.544 0.522 1.649</P>
<P>73Argon AR 73 1.043 0.526 1.670</P>
<P>74Argon AR 74 1.764 1.961 0.872</P>
<P>75Argon AR 75 0.459 1.854 0.602</P>
<P>76Argon AR 76 1.319 1.628 2.019</P>
<P>77Argon AR 77 0.057 0.665 1.389</P>
<P>78Argon AR 78 0.939 1.743 1.740</P>
<P>79Argon AR 79 1.316 0.358 1.216</P>
<P>80Argon AR 80 1.539 0.500 0.391</P>
<P>81Argon AR 81 0.592 0.235 0.697</P>
<P>82Argon AR 82 0.881 0.927 1.459</P>
<P>83Argon AR 83 0.082 1.909 1.389</P>
<P>84Argon AR 84 1.857 0.422 0.744</P>
<P>85Argon AR 85 0.154 1.928 0.230</P>
<P>86Argon AR 86 1.844 1.826 1.709</P>
<P>87Argon AR 87 0.591 0.761 0.820</P>
<P>88Argon AR 88 1.135 1.535 0.792</P>
<P>89Argon AR 89 0.892 1.265 1.127</P>
<P>90Argon AR 90 1.315 0.510 2.077</P>
<P>91Argon AR 91 1.647 0.007 1.320</P>
<P>92Argon AR 92 2.090 1.152 1.260</P>
<P>93Argon AR 93 1.743 0.564 1.204</P>
<P>94Argon AR 94 0.401 0.404 1.938</P>
<P>95Argon AR 95 0.406 2.070 1.055</P>
<P>96Argon AR 96 0.670 0.930 1.884</P>
<P>97Argon AR 97 0.081 0.035 1.912</P>
<P>98Argon AR 98 0.576 1.711 0.091</P>
<P>99Argon AR 99 1.796 0.317 2.087</P>
<P>100Argon AR 100 2.036 1.126 0.119</P>
<P>5.10000 5.10000 5.10000</P></FONT>
<DIV> </DIV>
<DIV><BR><BR><B><I>Paul van Maaren <maaren@home.nl></I></B> wrote: </DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Mon, 3 Nov 2003, Albert Sun wrote:<BR><BR>> How does my .gro file (below) look strange? I am not in chemical area, greatly appreciate if you could advise me more detail.<BR><BR>If you look at it you will see that all particles are in one corner. Looks <BR>a bit strange to me.<BR><BR>-- <BR>Groeten,<BR><BR>Paul<BR></BLOCKQUOTE></DIV></DIV><p><hr SIZE=1>
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