remarks TIPSTEST1.INP remarks This input file tests the minimum image periodic remarks boundaries for TIP P molecules. remarks By Charles Brooks remarks ================= topology @CNS_TOPPAR:water.top end parameter @CNS_TOPPAR:water.param end ! ! Set up a box of 125 water molecules ! segment name=wat molecule name=TIP number=125 end end coor ATOM 1 OH2 TIP 1 -5.760 3.278 -3.470 1.00 0.00 WAT ATOM 2 H1 TIP 1 -5.577 3.202 -2.533 1.00 0.00 WAT ATOM 3 H2 TIP 1 -5.784 4.221 -3.634 1.00 0.00 WAT ATOM 4 OH2 TIP 2 5.343 0.769 0.268 1.00 0.00 WAT ATOM 5 H1 TIP 2 5.578 1.034 -0.621 1.00 0.00 WAT ATOM 6 H2 TIP 2 6.172 0.505 0.667 1.00 0.00 WAT ATOM 7 OH2 TIP 3 -2.674 0.493 -3.753 1.00 0.00 WAT ATOM 8 H1 TIP 3 -2.643 1.402 -3.456 1.00 0.00 WAT ATOM 9 H2 TIP 3 -2.166 0.010 -3.101 1.00 0.00 WAT ATOM 10 OH2 TIP 4 5.130 4.652 -1.610 1.00 0.00 WAT ATOM 11 H1 TIP 4 4.855 5.142 -0.834 1.00 0.00 WAT ATOM 12 H2 TIP 4 4.605 3.852 -1.586 1.00 0.00 WAT ATOM 13 OH2 TIP 5 3.647 3.095 -4.566 1.00 0.00 WAT ATOM 14 H1 TIP 5 3.809 2.867 -5.482 1.00 0.00 WAT ATOM 15 H2 TIP 5 2.718 3.324 -4.537 1.00 0.00 WAT ATOM 16 OH2 TIP 6 7.494 3.627 0.218 1.00 0.00 WAT ATOM 17 H1 TIP 6 6.942 3.710 -0.560 1.00 0.00 WAT ATOM 18 H2 TIP 6 6.883 3.410 0.923 1.00 0.00 WAT ATOM 19 OH2 TIP 7 -5.869 4.891 2.669 1.00 0.00 WAT ATOM 20 H1 TIP 7 -5.463 5.095 3.512 1.00 0.00 WAT ATOM 21 H2 TIP 7 -6.441 4.145 2.852 1.00 0.00 WAT ATOM 22 OH2 TIP 8 1.505 6.516 1.895 1.00 0.00 WAT ATOM 23 H1 TIP 8 1.806 5.616 2.017 1.00 0.00 WAT ATOM 24 H2 TIP 8 2.131 6.897 1.278 1.00 0.00 WAT ATOM 25 OH2 TIP 9 4.938 6.473 1.775 1.00 0.00 WAT ATOM 26 H1 TIP 9 4.502 7.296 1.555 1.00 0.00 WAT ATOM 27 H2 TIP 9 5.867 6.699 1.825 1.00 0.00 WAT ATOM 28 OH2 TIP 10 -2.614 6.048 0.904 1.00 0.00 WAT ATOM 29 H1 TIP 10 -2.259 6.896 0.641 1.00 0.00 WAT ATOM 30 H2 TIP 10 -3.549 6.107 0.708 1.00 0.00 WAT ATOM 31 OH2 TIP 11 2.227 -2.060 -0.194 1.00 0.00 WAT ATOM 32 H1 TIP 11 2.150 -2.870 -0.698 1.00 0.00 WAT ATOM 33 H2 TIP 11 3.170 -1.921 -0.106 1.00 0.00 WAT ATOM 34 OH2 TIP 12 -1.749 -5.963 2.168 1.00 0.00 WAT ATOM 35 H1 TIP 12 -1.492 -6.700 2.721 1.00 0.00 WAT ATOM 36 H2 TIP 12 -2.426 -6.319 1.593 1.00 0.00 WAT ATOM 37 OH2 TIP 13 6.494 -4.958 -1.409 1.00 0.00 WAT ATOM 38 H1 TIP 13 6.186 -4.620 -0.568 1.00 0.00 WAT ATOM 39 H2 TIP 13 6.562 -5.904 -1.277 1.00 0.00 WAT ATOM 40 OH2 TIP 14 5.092 -3.763 0.545 1.00 0.00 WAT ATOM 41 H1 TIP 14 5.667 -3.991 1.276 1.00 0.00 WAT ATOM 42 H2 TIP 14 4.217 -4.017 0.840 1.00 0.00 WAT ATOM 43 OH2 TIP 15 -1.862 -2.638 1.916 1.00 0.00 WAT ATOM 44 H1 TIP 15 -1.358 -3.340 2.328 1.00 0.00 WAT ATOM 45 H2 TIP 15 -1.204 -1.996 1.649 1.00 0.00 WAT ATOM 46 OH2 TIP 16 5.615 -1.590 -1.186 1.00 0.00 WAT ATOM 47 H1 TIP 16 5.656 -2.490 -0.862 1.00 0.00 WAT ATOM 48 H2 TIP 16 5.497 -1.057 -0.400 1.00 0.00 WAT ATOM 49 OH2 TIP 17 4.299 -4.947 -3.318 1.00 0.00 WAT ATOM 50 H1 TIP 17 5.124 -4.762 -2.869 1.00 0.00 WAT ATOM 51 H2 TIP 17 4.376 -4.492 -4.157 1.00 0.00 WAT ATOM 52 OH2 TIP 18 0.482 1.025 2.753 1.00 0.00 WAT ATOM 53 H1 TIP 18 1.359 1.047 2.371 1.00 0.00 WAT ATOM 54 H2 TIP 18 0.217 1.944 2.799 1.00 0.00 WAT ATOM 55 OH2 TIP 19 -0.367 3.573 2.564 1.00 0.00 WAT ATOM 56 H1 TIP 19 -0.392 3.800 1.634 1.00 0.00 WAT ATOM 57 H2 TIP 19 -1.288 3.519 2.822 1.00 0.00 WAT ATOM 58 OH2 TIP 20 -5.504 -4.546 -0.598 1.00 0.00 WAT ATOM 59 H1 TIP 20 -5.830 -3.666 -0.408 1.00 0.00 WAT ATOM 60 H2 TIP 20 -5.628 -4.648 -1.542 1.00 0.00 WAT ATOM 61 OH2 TIP 21 -3.348 -0.988 -0.586 1.00 0.00 WAT ATOM 62 H1 TIP 21 -4.032 -1.438 -1.083 1.00 0.00 WAT ATOM 63 H2 TIP 21 -2.863 -1.691 -0.154 1.00 0.00 WAT ATOM 64 OH2 TIP 22 2.707 3.936 1.810 1.00 0.00 WAT ATOM 65 H1 TIP 22 2.465 3.350 1.093 1.00 0.00 WAT ATOM 66 H2 TIP 22 3.657 3.847 1.883 1.00 0.00 WAT ATOM 67 OH2 TIP 23 7.005 7.571 -1.409 1.00 0.00 WAT ATOM 68 H1 TIP 23 7.000 7.103 -0.574 1.00 0.00 WAT ATOM 69 H2 TIP 23 6.124 7.442 -1.762 1.00 0.00 WAT ATOM 70 OH2 TIP 24 -1.123 3.907 -0.387 1.00 0.00 WAT ATOM 71 H1 TIP 24 -1.694 3.188 -0.118 1.00 0.00 WAT ATOM 72 H2 TIP 24 -1.583 4.698 -0.105 1.00 0.00 WAT ATOM 73 OH2 TIP 25 1.098 -5.641 4.183 1.00 0.00 WAT ATOM 74 H1 TIP 25 0.356 -5.162 4.551 1.00 0.00 WAT ATOM 75 H2 TIP 25 0.718 -6.453 3.849 1.00 0.00 WAT ATOM 76 OH2 TIP 26 -3.549 -4.936 -6.015 1.00 0.00 WAT ATOM 77 H1 TIP 26 -3.647 -5.598 -5.331 1.00 0.00 WAT ATOM 78 H2 TIP 26 -3.733 -5.404 -6.830 1.00 0.00 WAT ATOM 79 OH2 TIP 27 7.344 -4.014 2.175 1.00 0.00 WAT ATOM 80 H1 TIP 27 7.863 -3.346 1.727 1.00 0.00 WAT ATOM 81 H2 TIP 27 7.786 -4.138 3.015 1.00 0.00 WAT ATOM 82 OH2 TIP 28 -6.598 -7.661 -3.665 1.00 0.00 WAT ATOM 83 H1 TIP 28 -5.873 -7.040 -3.596 1.00 0.00 WAT ATOM 84 H2 TIP 28 -6.970 -7.694 -2.784 1.00 0.00 WAT ATOM 85 OH2 TIP 29 -1.332 -1.426 6.321 1.00 0.00 WAT ATOM 86 H1 TIP 29 -0.468 -1.027 6.220 1.00 0.00 WAT ATOM 87 H2 TIP 29 -1.180 -2.363 6.198 1.00 0.00 WAT ATOM 88 OH2 TIP 30 1.834 3.484 -0.939 1.00 0.00 WAT ATOM 89 H1 TIP 30 1.928 2.621 -1.343 1.00 0.00 WAT ATOM 90 H2 TIP 30 0.901 3.684 -1.015 1.00 0.00 WAT ATOM 91 OH2 TIP 31 0.446 1.768 -3.408 1.00 0.00 WAT ATOM 92 H1 TIP 31 -0.118 1.154 -2.939 1.00 0.00 WAT ATOM 93 H2 TIP 31 -0.028 2.599 -3.380 1.00 0.00 WAT ATOM 94 OH2 TIP 32 -7.016 2.281 3.048 1.00 0.00 WAT ATOM 95 H1 TIP 32 -7.551 1.679 2.530 1.00 0.00 WAT ATOM 96 H2 TIP 32 -7.487 2.367 3.877 1.00 0.00 WAT ATOM 97 OH2 TIP 33 4.280 1.302 -2.584 1.00 0.00 WAT ATOM 98 H1 TIP 33 4.224 0.387 -2.861 1.00 0.00 WAT ATOM 99 H2 TIP 33 4.107 1.804 -3.380 1.00 0.00 WAT ATOM 100 OH2 TIP 34 4.577 1.816 4.440 1.00 0.00 WAT ATOM 101 H1 TIP 34 3.675 1.900 4.748 1.00 0.00 WAT ATOM 102 H2 TIP 34 4.746 0.874 4.444 1.00 0.00 WAT ATOM 103 OH2 TIP 35 6.943 -0.225 2.246 1.00 0.00 WAT ATOM 104 H1 TIP 35 7.606 -0.905 2.127 1.00 0.00 WAT ATOM 105 H2 TIP 35 6.228 -0.664 2.705 1.00 0.00 WAT ATOM 106 OH2 TIP 36 -3.912 -0.537 7.391 1.00 0.00 WAT ATOM 107 H1 TIP 36 -4.441 -0.772 6.628 1.00 0.00 WAT ATOM 108 H2 TIP 36 -3.017 -0.490 7.056 1.00 0.00 WAT ATOM 109 OH2 TIP 37 -3.002 2.668 2.952 1.00 0.00 WAT ATOM 110 H1 TIP 37 -3.046 2.113 3.730 1.00 0.00 WAT ATOM 111 H2 TIP 37 -3.635 3.367 3.118 1.00 0.00 WAT ATOM 112 OH2 TIP 38 5.670 3.799 2.702 1.00 0.00 WAT ATOM 113 H1 TIP 38 6.093 4.566 3.086 1.00 0.00 WAT ATOM 114 H2 TIP 38 5.366 3.291 3.454 1.00 0.00 WAT ATOM 115 OH2 TIP 39 3.757 5.774 4.527 1.00 0.00 WAT ATOM 116 H1 TIP 39 3.050 5.145 4.384 1.00 0.00 WAT ATOM 117 H2 TIP 39 4.086 5.968 3.649 1.00 0.00 WAT ATOM 118 OH2 TIP 40 4.009 4.310 6.923 1.00 0.00 WAT ATOM 119 H1 TIP 40 3.375 3.704 6.539 1.00 0.00 WAT ATOM 120 H2 TIP 40 4.122 4.990 6.259 1.00 0.00 WAT ATOM 121 OH2 TIP 41 7.619 6.218 0.989 1.00 0.00 WAT ATOM 122 H1 TIP 41 8.297 6.060 1.646 1.00 0.00 WAT ATOM 123 H2 TIP 41 7.385 5.347 0.671 1.00 0.00 WAT ATOM 124 OH2 TIP 42 -1.825 -7.311 -0.618 1.00 0.00 WAT ATOM 125 H1 TIP 42 -2.116 -6.401 -0.679 1.00 0.00 WAT ATOM 126 H2 TIP 42 -0.993 -7.328 -1.091 1.00 0.00 WAT ATOM 127 OH2 TIP 43 0.299 2.636 -6.964 1.00 0.00 WAT ATOM 128 H1 TIP 43 -0.396 2.014 -6.749 1.00 0.00 WAT ATOM 129 H2 TIP 43 0.281 3.272 -6.249 1.00 0.00 WAT ATOM 130 OH2 TIP 44 7.679 1.400 -7.527 1.00 0.00 WAT ATOM 131 H1 TIP 44 7.417 0.650 -8.061 1.00 0.00 WAT ATOM 132 H2 TIP 44 7.425 2.163 -8.045 1.00 0.00 WAT ATOM 133 OH2 TIP 45 -6.372 5.096 -7.810 1.00 0.00 WAT ATOM 134 H1 TIP 45 -5.927 4.547 -7.165 1.00 0.00 WAT ATOM 135 H2 TIP 45 -7.269 4.762 -7.831 1.00 0.00 WAT ATOM 136 OH2 TIP 46 5.721 7.225 -6.551 1.00 0.00 WAT ATOM 137 H1 TIP 46 6.606 6.897 -6.710 1.00 0.00 WAT ATOM 138 H2 TIP 46 5.491 7.693 -7.354 1.00 0.00 WAT ATOM 139 OH2 TIP 47 7.113 2.887 5.526 1.00 0.00 WAT ATOM 140 H1 TIP 47 7.003 3.836 5.585 1.00 0.00 WAT ATOM 141 H2 TIP 47 6.220 2.542 5.516 1.00 0.00 WAT ATOM 142 OH2 TIP 48 -6.201 5.713 -4.855 1.00 0.00 WAT ATOM 143 H1 TIP 48 -6.269 6.549 -4.395 1.00 0.00 WAT ATOM 144 H2 TIP 48 -7.096 5.374 -4.872 1.00 0.00 WAT ATOM 145 OH2 TIP 49 6.379 4.206 -7.211 1.00 0.00 WAT ATOM 146 H1 TIP 49 6.411 4.126 -6.258 1.00 0.00 WAT ATOM 147 H2 TIP 49 5.547 4.643 -7.388 1.00 0.00 WAT ATOM 148 OH2 TIP 50 2.750 -7.499 5.673 1.00 0.00 WAT ATOM 149 H1 TIP 50 2.443 -6.751 5.161 1.00 0.00 WAT ATOM 150 H2 TIP 50 2.804 -8.217 5.041 1.00 0.00 WAT ATOM 151 OH2 TIP 51 -3.036 6.417 3.702 1.00 0.00 WAT ATOM 152 H1 TIP 51 -2.188 6.655 4.076 1.00 0.00 WAT ATOM 153 H2 TIP 51 -2.824 6.037 2.849 1.00 0.00 WAT ATOM 154 OH2 TIP 52 -4.570 -5.564 7.052 1.00 0.00 WAT ATOM 155 H1 TIP 52 -5.447 -5.475 7.426 1.00 0.00 WAT ATOM 156 H2 TIP 52 -4.507 -4.852 6.416 1.00 0.00 WAT ATOM 157 OH2 TIP 53 1.628 -3.617 -7.217 1.00 0.00 WAT ATOM 158 H1 TIP 53 1.462 -3.321 -8.112 1.00 0.00 WAT ATOM 159 H2 TIP 53 0.757 -3.741 -6.840 1.00 0.00 WAT ATOM 160 OH2 TIP 54 7.025 4.143 -4.169 1.00 0.00 WAT ATOM 161 H1 TIP 54 7.598 3.406 -3.956 1.00 0.00 WAT ATOM 162 H2 TIP 54 6.694 4.442 -3.322 1.00 0.00 WAT ATOM 163 OH2 TIP 55 2.286 -6.821 -7.240 1.00 0.00 WAT ATOM 164 H1 TIP 55 3.018 -6.205 -7.215 1.00 0.00 WAT ATOM 165 H2 TIP 55 2.527 -7.454 -7.917 1.00 0.00 WAT ATOM 166 OH2 TIP 56 6.818 -6.728 3.025 1.00 0.00 WAT ATOM 167 H1 TIP 56 7.310 -7.357 3.553 1.00 0.00 WAT ATOM 168 H2 TIP 56 7.418 -6.485 2.320 1.00 0.00 WAT ATOM 169 OH2 TIP 57 -5.675 2.493 -0.897 1.00 0.00 WAT ATOM 170 H1 TIP 57 -6.343 2.816 -0.292 1.00 0.00 WAT ATOM 171 H2 TIP 57 -4.883 2.424 -0.365 1.00 0.00 WAT ATOM 172 OH2 TIP 58 -0.678 3.912 6.213 1.00 0.00 WAT ATOM 173 H1 TIP 58 -0.454 3.534 7.064 1.00 0.00 WAT ATOM 174 H2 TIP 58 -1.285 3.283 5.823 1.00 0.00 WAT ATOM 175 OH2 TIP 59 2.801 -4.783 1.626 1.00 0.00 WAT ATOM 176 H1 TIP 59 2.861 -4.965 2.564 1.00 0.00 WAT ATOM 177 H2 TIP 59 1.863 -4.696 1.457 1.00 0.00 WAT ATOM 178 OH2 TIP 60 -1.007 -4.126 5.805 1.00 0.00 WAT ATOM 179 H1 TIP 60 -1.874 -4.196 5.405 1.00 0.00 WAT ATOM 180 H2 TIP 60 -1.062 -4.667 6.593 1.00 0.00 WAT ATOM 181 OH2 TIP 61 6.479 -1.406 7.558 1.00 0.00 WAT ATOM 182 H1 TIP 61 7.274 -1.939 7.541 1.00 0.00 WAT ATOM 183 H2 TIP 61 6.185 -1.441 8.468 1.00 0.00 WAT ATOM 184 OH2 TIP 62 -5.336 -7.539 3.476 1.00 0.00 WAT ATOM 185 H1 TIP 62 -5.562 -7.086 2.664 1.00 0.00 WAT ATOM 186 H2 TIP 62 -4.506 -7.976 3.285 1.00 0.00 WAT ATOM 187 OH2 TIP 63 0.759 -7.081 -1.442 1.00 0.00 WAT ATOM 188 H1 TIP 63 1.241 -6.567 -2.090 1.00 0.00 WAT ATOM 189 H2 TIP 63 1.103 -6.788 -0.598 1.00 0.00 WAT ATOM 190 OH2 TIP 64 -4.771 -2.490 -6.289 1.00 0.00 WAT ATOM 191 H1 TIP 64 -4.349 -1.844 -6.855 1.00 0.00 WAT ATOM 192 H2 TIP 64 -4.059 -3.065 -6.008 1.00 0.00 WAT ATOM 193 OH2 TIP 65 -4.247 -1.834 3.022 1.00 0.00 WAT ATOM 194 H1 TIP 65 -4.331 -1.042 3.554 1.00 0.00 WAT ATOM 195 H2 TIP 65 -3.332 -1.837 2.741 1.00 0.00 WAT ATOM 196 OH2 TIP 66 -5.064 -1.115 -3.793 1.00 0.00 WAT ATOM 197 H1 TIP 66 -5.001 -1.404 -4.703 1.00 0.00 WAT ATOM 198 H2 TIP 66 -4.288 -0.570 -3.660 1.00 0.00 WAT ATOM 199 OH2 TIP 67 3.957 -4.546 -6.032 1.00 0.00 WAT ATOM 200 H1 TIP 67 3.249 -4.057 -6.453 1.00 0.00 WAT ATOM 201 H2 TIP 67 4.682 -4.501 -6.656 1.00 0.00 WAT ATOM 202 OH2 TIP 68 -7.493 -3.659 5.056 1.00 0.00 WAT ATOM 203 H1 TIP 68 -8.397 -3.365 5.166 1.00 0.00 WAT ATOM 204 H2 TIP 68 -7.353 -4.278 5.772 1.00 0.00 WAT ATOM 205 OH2 TIP 69 -6.349 -6.822 1.038 1.00 0.00 WAT ATOM 206 H1 TIP 69 -6.242 -7.523 0.395 1.00 0.00 WAT ATOM 207 H2 TIP 69 -6.214 -6.016 0.539 1.00 0.00 WAT ATOM 208 OH2 TIP 70 5.172 -3.194 5.926 1.00 0.00 WAT ATOM 209 H1 TIP 70 5.483 -2.615 6.622 1.00 0.00 WAT ATOM 210 H2 TIP 70 4.228 -3.258 6.071 1.00 0.00 WAT ATOM 211 OH2 TIP 71 2.215 -3.188 5.873 1.00 0.00 WAT ATOM 212 H1 TIP 71 1.855 -2.619 5.191 1.00 0.00 WAT ATOM 213 H2 TIP 71 1.877 -4.058 5.662 1.00 0.00 WAT ATOM 214 OH2 TIP 72 0.418 -2.719 -4.262 1.00 0.00 WAT ATOM 215 H1 TIP 72 0.507 -2.139 -5.019 1.00 0.00 WAT ATOM 216 H2 TIP 72 -0.351 -3.253 -4.459 1.00 0.00 WAT ATOM 217 OH2 TIP 73 -1.279 -3.387 -6.575 1.00 0.00 WAT ATOM 218 H1 TIP 73 -1.717 -3.195 -7.404 1.00 0.00 WAT ATOM 219 H2 TIP 73 -1.686 -4.198 -6.271 1.00 0.00 WAT ATOM 220 OH2 TIP 74 -0.569 -6.325 7.215 1.00 0.00 WAT ATOM 221 H1 TIP 74 -1.035 -6.712 7.955 1.00 0.00 WAT ATOM 222 H2 TIP 74 0.345 -6.292 7.497 1.00 0.00 WAT ATOM 223 OH2 TIP 75 4.995 -0.981 3.896 1.00 0.00 WAT ATOM 224 H1 TIP 75 5.014 -1.630 4.599 1.00 0.00 WAT ATOM 225 H2 TIP 75 4.160 -1.132 3.452 1.00 0.00 WAT ATOM 226 OH2 TIP 76 -6.931 -3.880 -7.634 1.00 0.00 WAT ATOM 227 H1 TIP 76 -7.687 -4.073 -7.080 1.00 0.00 WAT ATOM 228 H2 TIP 76 -6.397 -3.282 -7.112 1.00 0.00 WAT ATOM 229 OH2 TIP 77 -7.012 7.614 -7.148 1.00 0.00 WAT ATOM 230 H1 TIP 77 -6.596 6.866 -6.718 1.00 0.00 WAT ATOM 231 H2 TIP 77 -6.999 8.307 -6.488 1.00 0.00 WAT ATOM 232 OH2 TIP 78 1.736 -4.226 -2.155 1.00 0.00 WAT ATOM 233 H1 TIP 78 1.399 -3.876 -2.979 1.00 0.00 WAT ATOM 234 H2 TIP 78 2.633 -4.494 -2.356 1.00 0.00 WAT ATOM 235 OH2 TIP 79 -2.808 -4.916 -0.411 1.00 0.00 WAT ATOM 236 H1 TIP 79 -3.751 -4.963 -0.569 1.00 0.00 WAT ATOM 237 H2 TIP 79 -2.670 -4.042 -0.047 1.00 0.00 WAT ATOM 238 OH2 TIP 80 -7.447 -3.790 -3.617 1.00 0.00 WAT ATOM 239 H1 TIP 80 -7.721 -3.915 -2.708 1.00 0.00 WAT ATOM 240 H2 TIP 80 -7.641 -2.871 -3.803 1.00 0.00 WAT ATOM 241 OH2 TIP 81 -3.446 -4.463 4.443 1.00 0.00 WAT ATOM 242 H1 TIP 81 -3.424 -5.269 3.927 1.00 0.00 WAT ATOM 243 H2 TIP 81 -3.840 -3.815 3.859 1.00 0.00 WAT ATOM 244 OH2 TIP 82 -2.863 2.073 0.248 1.00 0.00 WAT ATOM 245 H1 TIP 82 -2.935 1.137 0.060 1.00 0.00 WAT ATOM 246 H2 TIP 82 -2.859 2.126 1.204 1.00 0.00 WAT ATOM 247 OH2 TIP 83 1.326 -0.908 4.811 1.00 0.00 WAT ATOM 248 H1 TIP 83 1.738 -0.077 5.047 1.00 0.00 WAT ATOM 249 H2 TIP 83 0.777 -0.698 4.056 1.00 0.00 WAT ATOM 250 OH2 TIP 84 7.122 -5.542 -5.865 1.00 0.00 WAT ATOM 251 H1 TIP 84 7.556 -5.315 -5.043 1.00 0.00 WAT ATOM 252 H2 TIP 84 6.601 -6.318 -5.655 1.00 0.00 WAT ATOM 253 OH2 TIP 85 -1.724 0.418 -6.687 1.00 0.00 WAT ATOM 254 H1 TIP 85 -2.013 0.296 -5.783 1.00 0.00 WAT ATOM 255 H2 TIP 85 -1.035 -0.235 -6.808 1.00 0.00 WAT ATOM 256 OH2 TIP 86 4.979 -1.066 -5.619 1.00 0.00 WAT ATOM 257 H1 TIP 86 4.115 -1.265 -5.260 1.00 0.00 WAT ATOM 258 H2 TIP 86 5.536 -0.945 -4.850 1.00 0.00 WAT ATOM 259 OH2 TIP 87 -0.187 -0.812 0.851 1.00 0.00 WAT ATOM 260 H1 TIP 87 -0.090 -0.015 1.373 1.00 0.00 WAT ATOM 261 H2 TIP 87 0.687 -1.201 0.843 1.00 0.00 WAT ATOM 262 OH2 TIP 88 -0.442 -0.430 -2.233 1.00 0.00 WAT ATOM 263 H1 TIP 88 0.179 -1.027 -2.650 1.00 0.00 WAT ATOM 264 H2 TIP 88 -0.417 -0.668 -1.306 1.00 0.00 WAT ATOM 265 OH2 TIP 89 2.452 1.186 6.703 1.00 0.00 WAT ATOM 266 H1 TIP 89 1.774 1.469 7.317 1.00 0.00 WAT ATOM 267 H2 TIP 89 3.251 1.145 7.230 1.00 0.00 WAT ATOM 268 OH2 TIP 90 -5.038 0.601 4.400 1.00 0.00 WAT ATOM 269 H1 TIP 90 -4.521 1.006 5.096 1.00 0.00 WAT ATOM 270 H2 TIP 90 -5.420 1.338 3.924 1.00 0.00 WAT ATOM 271 OH2 TIP 91 -6.131 -1.437 6.021 1.00 0.00 WAT ATOM 272 H1 TIP 91 -6.335 -2.276 5.608 1.00 0.00 WAT ATOM 273 H2 TIP 91 -6.255 -0.791 5.325 1.00 0.00 WAT ATOM 274 OH2 TIP 92 -6.239 -0.564 -1.156 1.00 0.00 WAT ATOM 275 H1 TIP 92 -5.883 0.308 -1.325 1.00 0.00 WAT ATOM 276 H2 TIP 92 -6.341 -0.955 -2.023 1.00 0.00 WAT ATOM 277 OH2 TIP 93 4.520 1.701 -6.969 1.00 0.00 WAT ATOM 278 H1 TIP 93 5.226 2.200 -7.381 1.00 0.00 WAT ATOM 279 H2 TIP 93 4.969 1.071 -6.406 1.00 0.00 WAT ATOM 280 OH2 TIP 94 7.117 -0.952 -3.607 1.00 0.00 WAT ATOM 281 H1 TIP 94 6.829 -0.779 -2.710 1.00 0.00 WAT ATOM 282 H2 TIP 94 7.629 -0.180 -3.847 1.00 0.00 WAT ATOM 283 OH2 TIP 95 -6.386 -1.835 1.116 1.00 0.00 WAT ATOM 284 H1 TIP 95 -6.291 -1.157 0.447 1.00 0.00 WAT ATOM 285 H2 TIP 95 -5.728 -1.616 1.775 1.00 0.00 WAT ATOM 286 OH2 TIP 96 -3.599 6.672 -5.621 1.00 0.00 WAT ATOM 287 H1 TIP 96 -3.828 7.032 -6.477 1.00 0.00 WAT ATOM 288 H2 TIP 96 -4.012 5.809 -5.605 1.00 0.00 WAT ATOM 289 OH2 TIP 97 -4.824 1.905 -7.123 1.00 0.00 WAT ATOM 290 H1 TIP 97 -5.640 1.615 -7.531 1.00 0.00 WAT ATOM 291 H2 TIP 97 -4.292 1.112 -7.061 1.00 0.00 WAT ATOM 292 OH2 TIP 98 -3.406 2.744 5.952 1.00 0.00 WAT ATOM 293 H1 TIP 98 -3.979 3.347 5.478 1.00 0.00 WAT ATOM 294 H2 TIP 98 -3.880 2.548 6.760 1.00 0.00 WAT ATOM 295 OH2 TIP 99 -0.330 7.487 3.643 1.00 0.00 WAT ATOM 296 H1 TIP 99 -0.013 7.193 4.497 1.00 0.00 WAT ATOM 297 H2 TIP 99 0.103 6.910 3.014 1.00 0.00 WAT ATOM 298 OH2 TIP 100 4.376 7.729 -2.224 1.00 0.00 WAT ATOM 299 H1 TIP 100 3.963 7.038 -2.742 1.00 0.00 WAT ATOM 300 H2 TIP 100 4.180 8.536 -2.700 1.00 0.00 WAT ATOM 301 OH2 TIP 101 0.954 4.411 -4.971 1.00 0.00 WAT ATOM 302 H1 TIP 101 1.213 5.197 -5.453 1.00 0.00 WAT ATOM 303 H2 TIP 101 0.384 4.735 -4.274 1.00 0.00 WAT ATOM 304 OH2 TIP 102 0.971 -0.434 -5.900 1.00 0.00 WAT ATOM 305 H1 TIP 102 1.794 -0.361 -6.383 1.00 0.00 WAT ATOM 306 H2 TIP 102 0.978 0.310 -5.298 1.00 0.00 WAT ATOM 307 OH2 TIP 103 4.372 -5.710 3.891 1.00 0.00 WAT ATOM 308 H1 TIP 103 5.178 -5.941 3.427 1.00 0.00 WAT ATOM 309 H2 TIP 103 4.663 -5.157 4.616 1.00 0.00 WAT ATOM 310 OH2 TIP 104 -7.662 1.391 -4.703 1.00 0.00 WAT ATOM 311 H1 TIP 104 -7.816 1.483 -5.643 1.00 0.00 WAT ATOM 312 H2 TIP 104 -6.709 1.391 -4.614 1.00 0.00 WAT ATOM 313 OH2 TIP 105 3.100 0.979 1.893 1.00 0.00 WAT ATOM 314 H1 TIP 105 3.645 1.641 2.319 1.00 0.00 WAT ATOM 315 H2 TIP 105 3.558 0.778 1.077 1.00 0.00 WAT ATOM 316 OH2 TIP 106 1.922 5.952 -7.030 1.00 0.00 WAT ATOM 317 H1 TIP 106 2.746 5.988 -6.545 1.00 0.00 WAT ATOM 318 H2 TIP 106 2.125 5.440 -7.812 1.00 0.00 WAT ATOM 319 OH2 TIP 107 1.914 3.740 4.621 1.00 0.00 WAT ATOM 320 H1 TIP 107 1.093 3.987 5.048 1.00 0.00 WAT ATOM 321 H2 TIP 107 1.685 3.644 3.697 1.00 0.00 WAT ATOM 322 OH2 TIP 108 -1.461 3.965 -3.492 1.00 0.00 WAT ATOM 323 H1 TIP 108 -2.168 4.112 -4.120 1.00 0.00 WAT ATOM 324 H2 TIP 108 -1.798 4.310 -2.665 1.00 0.00 WAT ATOM 325 OH2 TIP 109 -4.896 4.877 5.219 1.00 0.00 WAT ATOM 326 H1 TIP 109 -4.162 5.488 5.155 1.00 0.00 WAT ATOM 327 H2 TIP 109 -5.208 4.971 6.119 1.00 0.00 WAT ATOM 328 OH2 TIP 110 -5.306 6.582 -0.679 1.00 0.00 WAT ATOM 329 H1 TIP 110 -5.892 5.841 -0.833 1.00 0.00 WAT ATOM 330 H2 TIP 110 -4.863 6.715 -1.517 1.00 0.00 WAT ATOM 331 OH2 TIP 111 3.048 -7.405 0.402 1.00 0.00 WAT ATOM 332 H1 TIP 111 3.380 -7.480 -0.493 1.00 0.00 WAT ATOM 333 H2 TIP 111 3.003 -6.463 0.562 1.00 0.00 WAT ATOM 334 OH2 TIP 112 0.286 -5.276 0.636 1.00 0.00 WAT ATOM 335 H1 TIP 112 -0.076 -4.787 -0.103 1.00 0.00 WAT ATOM 336 H2 TIP 112 -0.446 -5.365 1.246 1.00 0.00 WAT ATOM 337 OH2 TIP 113 -0.996 -7.291 -5.436 1.00 0.00 WAT ATOM 338 H1 TIP 113 -0.140 -7.547 -5.091 1.00 0.00 WAT ATOM 339 H2 TIP 113 -1.514 -8.096 -5.411 1.00 0.00 WAT ATOM 340 OH2 TIP 114 1.756 -7.448 -4.393 1.00 0.00 WAT ATOM 341 H1 TIP 114 2.212 -8.184 -3.984 1.00 0.00 WAT ATOM 342 H2 TIP 114 2.164 -7.362 -5.254 1.00 0.00 WAT ATOM 343 OH2 TIP 115 -3.605 7.131 7.062 1.00 0.00 WAT ATOM 344 H1 TIP 115 -3.855 7.888 6.533 1.00 0.00 WAT ATOM 345 H2 TIP 115 -2.693 6.961 6.823 1.00 0.00 WAT ATOM 346 OH2 TIP 116 1.402 5.825 -2.637 1.00 0.00 WAT ATOM 347 H1 TIP 116 2.063 5.183 -2.378 1.00 0.00 WAT ATOM 348 H2 TIP 116 1.389 6.459 -1.921 1.00 0.00 WAT ATOM 349 OH2 TIP 117 -0.859 6.727 6.272 1.00 0.00 WAT ATOM 350 H1 TIP 117 -0.641 5.835 6.542 1.00 0.00 WAT ATOM 351 H2 TIP 117 -0.251 7.282 6.761 1.00 0.00 WAT ATOM 352 OH2 TIP 118 -1.912 -5.154 -3.683 1.00 0.00 WAT ATOM 353 H1 TIP 118 -1.255 -5.814 -3.906 1.00 0.00 WAT ATOM 354 H2 TIP 118 -1.869 -5.085 -2.730 1.00 0.00 WAT ATOM 355 OH2 TIP 119 -7.199 -6.816 5.772 1.00 0.00 WAT ATOM 356 H1 TIP 119 -6.451 -7.012 5.209 1.00 0.00 WAT ATOM 357 H2 TIP 119 -6.991 -7.241 6.604 1.00 0.00 WAT ATOM 358 OH2 TIP 120 3.921 5.911 -4.626 1.00 0.00 WAT ATOM 359 H1 TIP 120 4.066 4.971 -4.523 1.00 0.00 WAT ATOM 360 H2 TIP 120 4.744 6.243 -4.983 1.00 0.00 WAT ATOM 361 OH2 TIP 121 5.589 -7.323 6.601 1.00 0.00 WAT ATOM 362 H1 TIP 121 4.975 -7.248 5.870 1.00 0.00 WAT ATOM 363 H2 TIP 121 6.358 -6.828 6.319 1.00 0.00 WAT ATOM 364 OH2 TIP 122 -3.618 6.891 -2.912 1.00 0.00 WAT ATOM 365 H1 TIP 122 -3.624 6.935 -3.868 1.00 0.00 WAT ATOM 366 H2 TIP 122 -2.810 7.336 -2.657 1.00 0.00 WAT ATOM 367 OH2 TIP 123 7.291 5.829 5.037 1.00 0.00 WAT ATOM 368 H1 TIP 123 6.568 6.380 5.338 1.00 0.00 WAT ATOM 369 H2 TIP 123 8.079 6.328 5.251 1.00 0.00 WAT ATOM 370 OH2 TIP 124 -5.083 -4.849 -3.283 1.00 0.00 WAT ATOM 371 H1 TIP 124 -5.727 -4.460 -3.876 1.00 0.00 WAT ATOM 372 H2 TIP 124 -4.280 -4.352 -3.441 1.00 0.00 WAT ATOM 373 OH2 TIP 125 -3.654 3.750 -5.551 1.00 0.00 WAT ATOM 374 H1 TIP 125 -3.693 3.122 -6.273 1.00 0.00 WAT ATOM 375 H2 TIP 125 -4.374 3.496 -4.974 1.00 0.00 WAT END ! ! ! Get the energy of this box without minimum image periodic boundaries ! Use the correct cutoff for TIP P model. ! {* right now the energy is computed in ENBOND as well as in ENTIPS *} parameter nbonds eps=1.0 cutnb=99.99 cdie truncation group end end flags exclude angle bond end energy end energy end ! ! Now turn on minimum image convention ! Use the correct cutoff for TIP P model. ! xray a=15.5516 b=15.5516 c=15.5516 alpha=90. beta=90. gamma=90. end flags include pvdw pele end ! parameter nbonds cutnb=5.0 end end ! energy end parameter nbonds cutnb=7.5 end end ! energy end !!! this result doesn't quite match what a group-group minimum image !!! calculation would produce. The reason lies in the fact that !!! the list is generated with the group-group minimum image !!! convention but the energies are then computed with an atom-atom !!! minimum image convention. ! stop