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Bug #86

wrong hydrogen for water - water HB

Added by Dmitry empty over 13 years ago. Updated about 13 years ago.

Status:
Closed
Priority:
High
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

When calculating the HB between all waters for the following pdb file it seems
like the hydrogens in the [ hbonds_SOL ] triplets are wrong. If the other
hydrogen in water molecule was specified that would look more reasonable.

for example, in the triplet 102 103 1308
the hydrogen 103 should have been replaced with 104...

the hbond.ndx (included in this message after the pdb file) was generated by
the command:
g_hbond -f detail.trr -s detail.tpr -n chig.ndx -hbn -b 130200 -e 130200

thanks,
Dmitry.

REMARK GENERATED BY TRJCONV
TITLE chignolin in water t= 130200.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 29.266 32.477 28.557 90.00 90.00 90.00 P 1 1
MODEL 0
ATOM 1 N GLY 1 5.709 10.152 21.528 1.00 0.00
ATOM 2 H1 GLY 1 5.422 11.044 21.875 1.00 0.00
ATOM 3 H2 GLY 1 6.551 10.248 20.997 1.00 0.00
ATOM 4 H3 GLY 1 4.956 9.900 20.920 1.00 0.00
ATOM 5 CA GLY 1 5.728 9.057 22.509 1.00 0.00
ATOM 6 C GLY 1 6.221 7.796 21.797 1.00 0.00
ATOM 7 O GLY 1 7.353 7.694 21.327 1.00 0.00
ATOM 8 N TYR 2 5.499 6.690 21.959 1.00 0.00
ATOM 9 H TYR 2 4.882 6.725 22.745 1.00 0.00
ATOM 10 CA TYR 2 5.708 5.461 21.180 1.00 0.00
ATOM 11 CB TYR 2 5.573 4.260 22.119 1.00 0.00
ATOM 12 CG TYR 2 5.690 2.928 21.375 1.00 0.00
ATOM 13 CD1 TYR 2 4.441 2.331 21.246 1.00 0.00
ATOM 14 HD1 TYR 2 3.563 2.844 21.638 1.00 0.00
ATOM 15 CD2 TYR 2 6.767 2.512 20.602 1.00 0.00
ATOM 16 HD2 TYR 2 7.762 2.911 20.802 1.00 0.00
ATOM 17 CE1 TYR 2 4.261 1.249 20.392 1.00 0.00
ATOM 18 HE1 TYR 2 3.246 0.861 20.301 1.00 0.00
ATOM 19 CE2 TYR 2 6.511 1.586 19.597 1.00 0.00
ATOM 20 HE2 TYR 2 7.359 1.245 19.004 1.00 0.00
ATOM 21 CZ TYR 2 5.280 0.948 19.496 1.00 0.00
ATOM 22 OH TYR 2 5.102 -0.004 18.541 1.00 0.00
ATOM 23 HH TYR 2 5.880 -0.077 17.917 1.00 0.00
ATOM 24 C TYR 2 4.797 5.330 19.958 1.00 0.00
ATOM 25 O TYR 2 3.578 5.286 20.115 1.00 0.00
ATOM 26 N ASP 3 5.439 5.513 18.807 1.00 0.00
ATOM 27 H ASP 3 6.425 5.377 18.720 1.00 0.00
ATOM 28 CA ASP 3 4.796 5.478 17.485 1.00 0.00
ATOM 29 CB ASP 3 5.510 6.473 16.569 1.00 0.00
ATOM 30 CG ASP 3 5.584 7.916 17.073 1.00 0.00
ATOM 31 OD1 ASP 3 4.749 8.716 16.598 1.00 0.00
ATOM 32 OD2 ASP 3 6.578 8.253 17.751 1.00 0.00
ATOM 33 C ASP 3 4.825 4.056 16.919 1.00 0.00
ATOM 34 O ASP 3 5.930 3.556 16.715 1.00 0.00
ATOM 35 N PRO 4 3.645 3.449 16.845 1.00 0.00
ATOM 36 CA PRO 4 3.539 2.039 16.440 1.00 0.00
ATOM 37 CB PRO 4 2.233 1.625 17.119 1.00 0.00
ATOM 38 CG PRO 4 1.346 2.857 16.923 1.00 0.00
ATOM 39 CD PRO 4 2.306 4.048 16.949 1.00 0.00
ATOM 40 C PRO 4 3.689 1.784 14.939 1.00 0.00
ATOM 41 O PRO 4 3.334 2.616 14.105 1.00 0.00
ATOM 42 N GLU 5 3.817 0.490 14.661 1.00 0.00
ATOM 43 H GLU 5 3.442 -0.156 15.326 1.00 0.00
ATOM 44 CA GLU 5 4.311 -0.079 13.398 1.00 0.00
ATOM 45 CB GLU 5 3.162 -0.516 12.488 1.00 0.00
ATOM 46 CG GLU 5 3.661 -1.506 11.434 1.00 0.00
ATOM 47 CD GLU 5 3.020 -1.412 10.047 1.00 0.00
ATOM 48 OE1 GLU 5 2.302 -2.368 9.682 1.00 0.00
ATOM 49 OE2 GLU 5 3.276 -0.412 9.342 1.00 0.00
ATOM 50 C GLU 5 5.490 0.746 12.879 1.00 0.00
ATOM 51 O GLU 5 5.357 1.741 12.167 1.00 0.00
ATOM 52 N THR 6 6.662 0.413 13.413 1.00 0.00
ATOM 53 H THR 6 6.830 -0.361 14.024 1.00 0.00
ATOM 54 CA THR 6 7.852 1.240 13.166 1.00 0.00
ATOM 55 CB THR 6 8.025 2.347 14.208 1.00 0.00
ATOM 56 OG1 THR 6 7.666 1.850 15.500 1.00 0.00
ATOM 57 HG1 THR 6 7.040 2.541 15.861 1.00 0.00
ATOM 58 CG2 THR 6 7.269 3.619 13.821 1.00 0.00
ATOM 59 C THR 6 9.108 0.367 13.191 1.00 0.00
ATOM 60 O THR 6 9.286 -0.475 14.069 1.00 0.00
ATOM 61 N GLY 7 9.938 0.579 12.174 1.00 0.00
ATOM 62 H GLY 7 9.760 1.257 11.460 1.00 0.00
ATOM 63 CA GLY 7 11.269 -0.040 12.084 1.00 0.00
ATOM 64 C GLY 7 12.209 0.491 13.167 1.00 0.00
ATOM 65 O GLY 7 12.416 -0.252 14.126 1.00 0.00
ATOM 66 N THR 8 12.639 1.737 12.988 1.00 0.00
ATOM 67 H THR 8 12.277 2.228 12.196 1.00 0.00
ATOM 68 CA THR 8 13.661 2.434 13.781 1.00 0.00
ATOM 69 CB THR 8 14.448 3.509 13.029 1.00 0.00
ATOM 70 OG1 THR 8 14.867 2.930 11.791 1.00 0.00
ATOM 71 HG1 THR 8 15.193 1.990 11.892 1.00 0.00
ATOM 72 CG2 THR 8 15.749 3.776 13.789 1.00 0.00
ATOM 73 C THR 8 13.077 3.034 15.061 1.00 0.00
ATOM 74 O THR 8 12.122 3.798 14.932 1.00 0.00
ATOM 75 N TRP 9 13.552 2.553 16.207 1.00 0.00
ATOM 76 H TRP 9 14.359 1.975 16.087 1.00 0.00
ATOM 77 CA TRP 9 13.071 2.883 17.556 1.00 0.00
ATOM 78 CB TRP 9 12.000 1.968 18.152 1.00 0.00
ATOM 79 CG TRP 9 11.300 2.672 19.317 1.00 0.00
ATOM 80 CD1 TRP 9 11.769 2.987 20.521 1.00 0.00
ATOM 81 HD1 TRP 9 12.693 2.560 20.912 1.00 0.00
ATOM 82 CD2 TRP 9 10.277 3.573 19.044 1.00 0.00
ATOM 83 NE1 TRP 9 11.170 4.091 20.959 1.00 0.00
ATOM 84 HE1 TRP 9 11.465 4.571 21.785 1.00 0.00
ATOM 85 CE2 TRP 9 10.254 4.495 20.084 1.00 0.00
ATOM 86 CE3 TRP 9 9.554 3.789 17.877 1.00 0.00
ATOM 87 HE3 TRP 9 9.582 3.076 17.053 1.00 0.00
ATOM 88 CZ2 TRP 9 9.552 5.681 19.901 1.00 0.00
ATOM 89 HZ2 TRP 9 9.515 6.338 20.770 1.00 0.00
ATOM 90 CZ3 TRP 9 8.821 4.962 17.738 1.00 0.00
ATOM 91 HZ3 TRP 9 8.449 5.296 16.770 1.00 0.00
ATOM 92 CH2 TRP 9 8.792 5.906 18.759 1.00 0.00
ATOM 93 HH2 TRP 9 8.010 6.658 18.658 1.00 0.00
ATOM 94 C TRP 9 14.224 2.759 18.554 1.00 0.00
ATOM 95 O TRP 9 14.816 1.681 18.526 1.00 0.00
ATOM 96 N GLY 10 14.605 3.790 19.303 1.00 0.00
ATOM 97 H GLY 10 13.880 4.476 19.371 1.00 0.00
ATOM 98 CA GLY 10 15.740 4.082 20.190 1.00 0.00
ATOM 99 C GLY 10 15.254 4.641 21.529 1.00 0.00
ATOM 100 O1 GLY 10 15.381 3.811 22.455 1.00 0.00
ATOM 101 O2 GLY 10 15.088 5.875 21.638 1.00 0.00
ATOM 102 OW SOL 11 8.178 29.647 22.382 1.00 0.00
ATOM 103 HW1 SOL 11 8.150 30.647 22.385 1.00 0.00
ATOM 104 HW2 SOL 11 8.296 29.314 23.317 1.00 0.00
ATOM 105 OW SOL 12 12.109 11.362 5.125 1.00 0.00
ATOM 106 HW1 SOL 12 12.202 10.432 4.770 1.00 0.00
ATOM 107 HW2 SOL 12 12.719 11.974 4.623 1.00 0.00
ATOM 108 OW SOL 13 14.041 4.855 3.845 1.00 0.00
ATOM 109 HW1 SOL 13 13.074 4.945 4.086 1.00 0.00
ATOM 110 HW2 SOL 13 14.187 3.988 3.368 1.00 0.00
ATOM 111 OW SOL 14 16.860 25.156 18.453 1.00 0.00
ATOM 112 HW1 SOL 14 16.784 24.695 17.569 1.00 0.00
ATOM 113 HW2 SOL 14 16.141 25.847 18.531 1.00 0.00
ATOM 114 OW SOL 15 25.560 30.683 3.011 1.00 0.00
ATOM 115 HW1 SOL 15 24.892 30.367 3.685 1.00 0.00
ATOM 116 HW2 SOL 15 25.082 31.024 2.202 1.00 0.00
ATOM 117 OW SOL 16 4.825 7.434 6.279 1.00 0.00
ATOM 118 HW1 SOL 16 5.016 8.414 6.216 1.00 0.00
ATOM 119 HW2 SOL 16 4.843 7.031 5.365 1.00 0.00
ATOM 120 OW SOL 17 1.925 25.407 -0.021 1.00 0.00
ATOM 121 HW1 SOL 17 1.788 26.031 0.748 1.00 0.00
ATOM 122 HW2 SOL 17 1.067 24.935 -0.226 1.00 0.00
ATOM 123 OW SOL 18 9.423 11.468 2.125 1.00 0.00
ATOM 124 HW1 SOL 18 8.435 11.316 2.135 1.00 0.00
ATOM 125 HW2 SOL 18 9.674 11.979 1.303 1.00 0.00
ATOM 126 OW SOL 19 27.028 28.262 3.126 1.00 0.00
ATOM 127 HW1 SOL 19 26.521 29.103 2.939 1.00 0.00
ATOM 128 HW2 SOL 19 27.455 28.323 4.028 1.00 0.00
ATOM 129 OW SOL 20 3.115 24.550 5.914 1.00 0.00
ATOM 130 HW1 SOL 20 3.085 25.009 5.027 1.00 0.00
ATOM 131 HW2 SOL 20 2.661 25.119 6.600 1.00 0.00
ATOM 132 OW SOL 21 8.970 11.551 16.409 1.00 0.00
ATOM 133 HW1 SOL 21 8.193 11.286 15.839 1.00 0.00
ATOM 134 HW2 SOL 21 9.006 12.547 16.483 1.00 0.00
ATOM 135 OW SOL 22 25.802 18.126 12.138 1.00 0.00
ATOM 136 HW1 SOL 22 26.073 17.839 11.219 1.00 0.00
ATOM 137 HW2 SOL 22 26.614 18.394 12.657 1.00 0.00
ATOM 138 OW SOL 23 0.559 16.724 3.940 1.00 0.00
ATOM 139 HW1 SOL 23 0.498 15.785 4.278 1.00 0.00
ATOM 140 HW2 SOL 23 1.520 16.995 3.880 1.00 0.00
ATOM 141 OW SOL 24 1.400 6.715 18.988 1.00 0.00
ATOM 142 HW1 SOL 24 2.214 6.220 19.293 1.00 0.00
ATOM 143 HW2 SOL 24 1.437 7.657 19.324 1.00 0.00
ATOM 144 OW SOL 25 26.930 2.338 12.570 1.00 0.00
ATOM 145 HW1 SOL 25 26.031 2.748 12.414 1.00 0.00
ATOM 146 HW2 SOL 25 27.155 2.388 13.543 1.00 0.00
ATOM 147 OW SOL 26 6.221 15.210 27.618 1.00 0.00
ATOM 148 HW1 SOL 26 6.005 15.814 26.850 1.00 0.00
ATOM 149 HW2 SOL 26 6.391 15.759 28.436 1.00 0.00
ATOM 150 OW SOL 27 7.350 13.882 4.123 1.00 0.00
ATOM 151 HW1 SOL 27 7.814 13.154 4.629 1.00 0.00
ATOM 152 HW2 SOL 27 7.684 13.897 3.181 1.00 0.00
ATOM 153 OW SOL 28 2.442 10.137 25.104 1.00 0.00
ATOM 154 HW1 SOL 28 3.374 9.828 25.293 1.00 0.00
ATOM 155 HW2 SOL 28 2.299 11.037 25.515 1.00 0.00
ATOM 156 OW SOL 29 20.426 23.303 12.975 1.00 0.00
ATOM 157 HW1 SOL 29 19.651 23.409 12.352 1.00 0.00
ATOM 158 HW2 SOL 29 20.976 24.138 12.969 1.00 0.00
ATOM 159 OW SOL 30 8.069 31.024 25.258 1.00 0.00
ATOM 160 HW1 SOL 30 8.453 30.102 25.289 1.00 0.00
ATOM 161 HW2 SOL 30 8.568 31.571 24.585 1.00 0.00
ATOM 162 OW SOL 31 12.250 17.212 2.543 1.00 0.00
ATOM 163 HW1 SOL 31 12.402 18.048 2.016 1.00 0.00
ATOM 164 HW2 SOL 31 13.022 17.062 3.162 1.00 0.00
ATOM 165 OW SOL 32 17.422 21.291 9.563 1.00 0.00
ATOM 166 HW1 SOL 32 16.619 20.837 9.177 1.00 0.00
ATOM 167 HW2 SOL 32 17.864 21.845 8.858 1.00 0.00
ATOM 168 OW SOL 33 8.349 14.280 16.298 1.00 0.00
ATOM 169 HW1 SOL 33 7.648 14.972 16.467 1.00 0.00
ATOM 170 HW2 SOL 33 8.503 14.193 15.313 1.00 0.00
ATOM 171 OW SOL 34 28.772 22.351 27.495 1.00 0.00
ATOM 172 HW1 SOL 34 28.529 21.383 27.439 1.00 0.00
ATOM 173 HW2 SOL 34 27.952 22.890 27.691 1.00 0.00
ATOM 174 OW SOL 35 28.070 2.373 5.190 1.00 0.00
ATOM 175 HW1 SOL 35 27.510 1.636 4.809 1.00 0.00
ATOM 176 HW2 SOL 35 28.891 1.986 5.609 1.00 0.00
ATOM 177 OW SOL 36 23.208 29.296 3.718 1.00 0.00
ATOM 178 HW1 SOL 36 22.259 28.981 3.753 1.00 0.00
ATOM 179 HW2 SOL 36 23.741 28.831 4.424 1.00 0.00
ATOM 180 OW SOL 37 13.475 15.872 7.071 1.00 0.00
ATOM 181 HW1 SOL 37 14.431 15.679 6.851 1.00 0.00
ATOM 182 HW2 SOL 37 12.946 15.024 7.033 1.00 0.00
ATOM 183 OW SOL 38 0.746 8.010 25.264 1.00 0.00
ATOM 184 HW1 SOL 38 0.142 8.023 24.468 1.00 0.00
ATOM 185 HW2 SOL 38 1.561 8.558 25.074 1.00 0.00
ATOM 186 OW SOL 39 8.447 20.580 1.093 1.00 0.00
ATOM 187 HW1 SOL 39 8.244 21.558 1.048 1.00 0.00
ATOM 188 HW2 SOL 39 8.688 20.332 2.031 1.00 0.00
ATOM 189 OW SOL 40 6.218 27.091 0.397 1.00 0.00
ATOM 190 HW1 SOL 40 7.082 26.980 -0.095 1.00 0.00
ATOM 191 HW2 SOL 40 6.077 28.058 0.610 1.00 0.00
ATOM 192 OW SOL 41 5.125 24.570 16.306 1.00 0.00
ATOM 193 HW1 SOL 41 5.941 25.093 16.062 1.00 0.00
ATOM 194 HW2 SOL 41 5.055 24.506 17.301 1.00 0.00
ATOM 195 OW SOL 42 17.734 6.123 18.370 1.00 0.00
ATOM 196 HW1 SOL 42 18.139 5.417 18.951 1.00 0.00
ATOM 197 HW2 SOL 42 18.434 6.494 17.759 1.00 0.00
ATOM 198 OW SOL 43 19.808 10.914 1.376 1.00 0.00
ATOM 199 HW1 SOL 43 19.132 10.211 1.155 1.00 0.00
ATOM 200 HW2 SOL 43 19.464 11.486 2.121 1.00 0.00
ATOM 201 OW SOL 44 2.375 5.212 6.396 1.00 0.00
ATOM 202 HW1 SOL 44 1.456 5.451 6.708 1.00 0.00
ATOM 203 HW2 SOL 44 3.053 5.632 6.999 1.00 0.00
ATOM 204 OW SOL 45 15.156 16.360 26.061 1.00 0.00
ATOM 205 HW1 SOL 45 15.852 15.643 26.021 1.00 0.00
ATOM 206 HW2 SOL 45 14.659 16.294 26.927 1.00 0.00
ATOM 207 OW SOL 46 17.320 17.167 17.529 1.00 0.00
ATOM 208 HW1 SOL 46 16.673 16.764 16.881 1.00 0.00
ATOM 209 HW2 SOL 46 16.820 17.697 18.213 1.00 0.00
ATOM 210 OW SOL 47 25.428 3.831 8.341 1.00 0.00
ATOM 211 HW1 SOL 47 25.273 2.899 8.011 1.00 0.00
ATOM 212 HW2 SOL 47 24.586 4.183 8.751 1.00 0.00
ATOM 213 OW SOL 48 19.458 26.489 26.394 1.00 0.00
ATOM 214 HW1 SOL 48 19.474 27.484 26.295 1.00 0.00
ATOM 215 HW2 SOL 48 18.526 26.155 26.250 1.00 0.00
ATOM 216 OW SOL 49 14.205 8.554 6.678 1.00 0.00
ATOM 217 HW1 SOL 49 14.777 7.807 6.340 1.00 0.00
ATOM 218 HW2 SOL 49 13.393 8.639 6.101 1.00 0.00
ATOM 219 OW SOL 50 27.789 12.705 10.901 1.00 0.00
ATOM 220 HW1 SOL 50 28.510 12.218 11.394 1.00 0.00
ATOM 221 HW2 SOL 50 27.033 12.903 11.525 1.00 0.00
ATOM 222 OW SOL 51 11.681 25.432 6.402 1.00 0.00
ATOM 223 HW1 SOL 51 12.065 25.277 5.492 1.00 0.00
ATOM 224 HW2 SOL 51 12.423 25.550 7.062 1.00 0.00
ATOM 225 OW SOL 52 28.904 6.665 6.489 1.00 0.00
ATOM 226 HW1 SOL 52 29.300 7.577 6.377 1.00 0.00
ATOM 227 HW2 SOL 52 28.622 6.539 7.440 1.00 0.00
ATOM 228 OW SOL 53 19.784 3.725 1.077 1.00 0.00
ATOM 229 HW1 SOL 53 18.946 3.182 1.036 1.00 0.00
ATOM 230 HW2 SOL 53 19.554 4.697 1.034 1.00 0.00
ATOM 231 OW SOL 54 28.367 25.004 0.286 1.00 0.00
ATOM 232 HW1 SOL 54 28.506 25.654 1.033 1.00 0.00
ATOM 233 HW2 SOL 54 27.511 24.508 0.429 1.00 0.00
ATOM 234 OW SOL 55 11.593 22.401 9.353 1.00 0.00
ATOM 235 HW1 SOL 55 12.510 22.543 8.981 1.00 0.00
ATOM 236 HW2 SOL 55 11.403 23.096 10.047 1.00 0.00
ATOM 237 OW SOL 56 20.088 30.787 3.702 1.00 0.00
ATOM 238 HW1 SOL 56 20.176 29.872 4.094 1.00 0.00
ATOM 239 HW2 SOL 56 19.837 31.436 4.420 1.00 0.00
ATOM 240 OW SOL 57 25.386 3.577 19.087 1.00 0.00
ATOM 241 HW1 SOL 57 25.877 4.442 18.984 1.00 0.00
ATOM 242 HW2 SOL 57 24.740 3.649 19.847 1.00 0.00
ATOM 243 OW SOL 58 25.264 14.689 19.658 1.00 0.00
ATOM 244 HW1 SOL 58 24.669 14.228 19.000 1.00 0.00
ATOM 245 HW2 SOL 58 25.023 14.400 20.585 1.00 0.00
ATOM 246 OW SOL 59 15.898 26.342 10.226 1.00 0.00
ATOM 247 HW1 SOL 59 16.139 25.372 10.264 1.00 0.00
ATOM 248 HW2 SOL 59 16.516 26.863 10.815 1.00 0.00
ATOM 249 OW SOL 60 1.046 17.572 8.196 1.00 0.00
ATOM 250 HW1 SOL 60 1.143 17.365 9.170 1.00 0.00
ATOM 251 HW2 SOL 60 1.563 18.399 7.978 1.00 0.00
ATOM 252 OW SOL 61 -0.268 18.358 5.885 1.00 0.00
ATOM 253 HW1 SOL 61 0.169 17.885 6.650 1.00 0.00
ATOM 254 HW2 SOL 61 0.129 18.039 5.025 1.00 0.00
ATOM 255 OW SOL 62 21.733 26.886 10.908 1.00 0.00
ATOM 256 HW1 SOL 62 21.306 26.944 11.810 1.00 0.00
ATOM 257 HW2 SOL 62 22.711 27.079 10.990 1.00 0.00
ATOM 258 OW SOL 63 12.896 7.185 20.197 1.00 0.00
ATOM 259 HW1 SOL 63 12.709 6.836 19.279 1.00 0.00
ATOM 260 HW2 SOL 63 13.712 6.738 20.564 1.00 0.00
ATOM 261 OW SOL 64 24.831 24.642 7.487 1.00 0.00
ATOM 262 HW1 SOL 64 24.069 24.932 8.065 1.00 0.00
ATOM 263 HW2 SOL 64 24.499 24.001 6.794 1.00 0.00
ATOM 264 OW SOL 65 21.724 11.172 19.091 1.00 0.00
ATOM 265 HW1 SOL 65 20.908 11.671 18.797 1.00 0.00
ATOM 266 HW2 SOL 65 21.486 10.556 19.842 1.00 0.00
ATOM 267 OW SOL 66 27.275 5.081 5.066 1.00 0.00
ATOM 268 HW1 SOL 66 27.780 5.794 5.553 1.00 0.00
ATOM 269 HW2 SOL 66 27.562 4.183 5.398 1.00 0.00
ATOM 270 OW SOL 67 7.345 26.092 17.476 1.00 0.00
ATOM 271 HW1 SOL 67 7.828 26.967 17.451 1.00 0.00
ATOM 272 HW2 SOL 67 7.200 25.817 18.427 1.00 0.00
ATOM 273 OW SOL 68 19.918 11.200 8.707 1.00 0.00
ATOM 274 HW1 SOL 68 20.365 10.381 8.347 1.00 0.00
ATOM 275 HW2 SOL 68 19.114 10.935 9.240 1.00 0.00
ATOM 276 OW SOL 69 19.940 23.359 22.950 1.00 0.00
ATOM 277 HW1 SOL 69 20.681 23.011 23.524 1.00 0.00
ATOM 278 HW2 SOL 69 19.759 24.315 23.181 1.00 0.00
ATOM 279 OW SOL 70 11.348 28.108 4.585 1.00 0.00
ATOM 280 HW1 SOL 70 10.450 27.670 4.637 1.00 0.00
ATOM 281 HW2 SOL 70 11.283 28.936 4.027 1.00 0.00
ATOM 282 OW SOL 71 26.604 10.985 8.685 1.00 0.00
ATOM 283 HW1 SOL 71 25.961 11.048 7.921 1.00 0.00
ATOM 284 HW2 SOL 71 27.001 11.885 8.862 1.00 0.00
ATOM 285 OW SOL 72 28.369 18.264 20.003 1.00 0.00
ATOM 286 HW1 SOL 72 28.621 18.207 20.969 1.00 0.00
ATOM 287 HW2 SOL 72 28.926 18.962 19.553 1.00 0.00
ATOM 288 OW SOL 73 14.039 3.704 25.182 1.00 0.00
ATOM 289 HW1 SOL 73 13.083 3.767 24.895 1.00 0.00
ATOM 290 HW2 SOL 73 14.623 4.128 24.490 1.00 0.00
ATOM 291 OW SOL 74 8.691 3.244 1.176 1.00 0.00
ATOM 292 HW1 SOL 74 8.023 2.637 1.606 1.00 0.00
ATOM 293 HW2 SOL 74 8.823 2.974 0.223 1.00 0.00
ATOM 294 OW SOL 75 9.426 23.977 6.911 1.00 0.00
ATOM 295 HW1 SOL 75 9.601 23.119 7.394 1.00 0.00
ATOM 296 HW2 SOL 75 10.295 24.397 6.650 1.00 0.00
ATOM 297 OW SOL 76 24.127 27.934 27.806 1.00 0.00
ATOM 298 HW1 SOL 76 25.019 27.490 27.893 1.00 0.00
ATOM 299 HW2 SOL 76 24.060 28.680 28.469 1.00 0.00
ATOM 300 OW SOL 77 18.760 14.804 17.084 1.00 0.00
ATOM 301 HW1 SOL 77 18.126 15.489 17.443 1.00 0.00
ATOM 302 HW2 SOL 77 19.591 15.257 16.760 1.00 0.00
ATOM 303 OW SOL 78 19.731 12.529 11.365 1.00 0.00
ATOM 304 HW1 SOL 78 18.801 12.161 11.361 1.00 0.00
ATOM 305 HW2 SOL 78 20.126 12.449 10.450 1.00 0.00
ATOM 306 OW SOL 79 27.560 27.515 15.800 1.00 0.00
ATOM 307 HW1 SOL 79 28.366 27.776 15.269 1.00 0.00
ATOM 308 HW2 SOL 79 27.637 26.557 16.074 1.00 0.00
ATOM 309 OW SOL 80 27.917 20.731 3.837 1.00 0.00
ATOM 310 HW1 SOL 80 28.734 20.283 4.199 1.00 0.00
ATOM 311 HW2 SOL 80 28.166 21.617 3.447 1.00 0.00
ATOM 312 OW SOL 81 6.723 31.399 16.724 1.00 0.00
ATOM 313 HW1 SOL 81 7.393 32.023 16.322 1.00 0.00
ATOM 314 HW2 SOL 81 6.822 30.493 16.313 1.00 0.00
ATOM 315 OW SOL 82 9.085 8.942 8.675 1.00 0.00
ATOM 316 HW1 SOL 82 8.644 8.804 9.562 1.00 0.00
ATOM 317 HW2 SOL 82 9.583 9.809 8.681 1.00 0.00
ATOM 318 OW SOL 83 16.319 26.202 5.953 1.00 0.00
ATOM 319 HW1 SOL 83 15.864 26.821 5.313 1.00 0.00
ATOM 320 HW2 SOL 83 16.159 25.255 5.673 1.00 0.00
ATOM 321 OW SOL 84 0.646 24.094 20.581 1.00 0.00
ATOM 322 HW1 SOL 84 0.148 23.974 19.721 1.00 0.00
ATOM 323 HW2 SOL 84 0.558 25.041 20.888 1.00 0.00
ATOM 324 OW SOL 85 23.914 6.747 13.444 1.00 0.00
ATOM 325 HW1 SOL 85 24.753 6.237 13.253 1.00 0.00
ATOM 326 HW2 SOL 85 23.747 7.401 12.706 1.00 0.00
ATOM 327 OW SOL 86 16.954 26.102 1.199 1.00 0.00
ATOM 328 HW1 SOL 86 16.165 26.230 1.800 1.00 0.00
ATOM 329 HW2 SOL 86 16.663 25.645 0.358 1.00 0.00
ATOM 330 OW SOL 87 28.078 30.309 8.700 1.00 0.00
ATOM 331 HW1 SOL 87 28.920 30.823 8.864 1.00 0.00
ATOM 332 HW2 SOL 87 28.085 29.474 9.250 1.00 0.00
ATOM 333 OW SOL 88 15.907 9.963 8.066 1.00 0.00
ATOM 334 HW1 SOL 88 15.209 9.420 7.600 1.00 0.00
ATOM 335 HW2 SOL 88 16.393 10.527 7.399 1.00 0.00
ATOM 336 OW SOL 89 19.488 3.878 13.667 1.00 0.00
ATOM 337 HW1 SOL 89 18.818 3.573 14.345 1.00 0.00
ATOM 338 HW2 SOL 89 20.279 4.272 14.135 1.00 0.00
ATOM 339 OW SOL 90 18.607 28.354 0.978 1.00 0.00
ATOM 340 HW1 SOL 90 19.398 28.134 1.550 1.00 0.00
ATOM 341 HW2 SOL 90 18.174 27.508 0.667 1.00 0.00
ATOM 342 OW SOL 91 4.896 26.882 26.608 1.00 0.00
ATOM 343 HW1 SOL 91 4.622 25.949 26.839 1.00 0.00
ATOM 344 HW2 SOL 91 5.453 27.260 27.348 1.00 0.00
ATOM 345 OW SOL 92 20.632 11.190 22.570 1.00 0.00
ATOM 346 HW1 SOL 92 21.074 10.396 22.153 1.00 0.00
ATOM 347 HW2 SOL 92 19.652 11.169 22.372 1.00 0.00
ATOM 348 OW SOL 93 15.296 29.261 6.664 1.00 0.00
ATOM 349 HW1 SOL 93 14.975 30.206 6.601 1.00 0.00
ATOM 350 HW2 SOL 93 14.942 28.736 5.889 1.00 0.00
ATOM 351 OW SOL 94 21.233 20.760 13.040 1.00 0.00
ATOM 352 HW1 SOL 94 20.479 20.187 12.720 1.00 0.00
ATOM 353 HW2 SOL 94 21.016 21.722 12.872 1.00 0.00
ATOM 354 OW SOL 95 9.531 18.115 20.062 1.00 0.00
ATOM 355 HW1 SOL 95 9.702 18.684 20.866 1.00 0.00
ATOM 356 HW2 SOL 95 8.547 18.067 19.889 1.00 0.00
ATOM 357 OW SOL 96 7.672 18.941 15.116 1.00 0.00
ATOM 358 HW1 SOL 96 8.427 19.312 14.575 1.00 0.00
ATOM 359 HW2 SOL 96 6.895 19.570 15.080 1.00 0.00
ATOM 360 OW SOL 97 2.905 15.719 16.825 1.00 0.00
ATOM 361 HW1 SOL 97 2.148 15.071 16.901 1.00 0.00
ATOM 362 HW2 SOL 97 2.968 16.050 15.883 1.00 0.00
ATOM 363 OW SOL 98 17.523 21.390 2.865 1.00 0.00
ATOM 364 HW1 SOL 98 17.594 21.726 1.927 1.00 0.00
ATOM 365 HW2 SOL 98 18.277 20.760 3.052 1.00 0.00
ATOM 366 OW SOL 99 18.865 16.389 4.737 1.00 0.00
ATOM 367 HW1 SOL 99 18.636 17.053 4.025 1.00 0.00
ATOM 368 HW2 SOL 99 19.178 16.872 5.555 1.00 0.00
ATOM 369 OW SOL 100 9.010 26.592 14.523 1.00 0.00
ATOM 370 HW1 SOL 100 8.611 26.526 13.608 1.00 0.00
ATOM 371 HW2 SOL 100 9.176 25.674 14.882 1.00 0.00
ATOM 372 OW SOL 101 12.437 0.824 25.831 1.00 0.00
ATOM 373 HW1 SOL 101 12.943 1.235 26.590 1.00 0.00
ATOM 374 HW2 SOL 101 12.939 0.031 25.486 1.00 0.00
ATOM 375 OW SOL 102 16.646 11.388 25.068 1.00 0.00
ATOM 376 HW1 SOL 102 16.375 11.360 26.030 1.00 0.00
ATOM 377 HW2 SOL 102 17.382 10.731 24.908 1.00 0.00
ATOM 378 OW SOL 103 20.428 7.371 24.028 1.00 0.00
ATOM 379 HW1 SOL 103 20.493 8.166 24.631 1.00 0.00
ATOM 380 HW2 SOL 103 21.047 7.490 23.251 1.00 0.00
ATOM 381 OW SOL 104 2.567 9.200 4.158 1.00 0.00
ATOM 382 HW1 SOL 104 1.974 9.032 4.945 1.00 0.00
ATOM 383 HW2 SOL 104 2.150 9.891 3.568 1.00 0.00
ATOM 384 OW SOL 105 5.282 21.305 14.319 1.00 0.00
ATOM 385 HW1 SOL 105 5.287 21.150 15.306 1.00 0.00
ATOM 386 HW2 SOL 105 4.875 20.516 13.859 1.00 0.00
ATOM 387 OW SOL 106 18.744 5.205 21.392 1.00 0.00
ATOM 388 HW1 SOL 106 18.433 6.155 21.350 1.00 0.00
ATOM 389 HW2 SOL 106 18.186 4.700 22.051 1.00 0.00
ATOM 390 OW SOL 107 26.033 30.500 12.832 1.00 0.00
ATOM 391 HW1 SOL 107 25.452 31.310 12.916 1.00 0.00
ATOM 392 HW2 SOL 107 26.090 30.228 11.871 1.00 0.00
ATOM 393 OW SOL 108 21.210 6.399 21.096 1.00 0.00
ATOM 394 HW1 SOL 108 20.326 6.051 21.407 1.00 0.00
ATOM 395 HW2 SOL 108 21.945 5.877 21.528 1.00 0.00
ATOM 396 OW SOL 109 6.759 10.544 15.210 1.00 0.00
ATOM 397 HW1 SOL 109 6.199 9.988 15.825 1.00 0.00
ATOM 398 HW2 SOL 109 6.915 10.045 14.358 1.00 0.00
ATOM 399 OW SOL 110 0.702 0.818 6.357 1.00 0.00
ATOM 400 HW1 SOL 110 1.578 0.343 6.442 1.00 0.00
ATOM 401 HW2 SOL 110 0.119 0.585 7.135 1.00 0.00
ATOM 402 OW SOL 111 27.825 5.481 15.087 1.00 0.00
ATOM 403 HW1 SOL 111 27.925 5.850 14.163 1.00 0.00
ATOM 404 HW2 SOL 111 28.569 5.817 15.664 1.00 0.00
ATOM 405 OW SOL 112 27.766 16.067 22.724 1.00 0.00
ATOM 406 HW1 SOL 112 27.504 15.118 22.904 1.00 0.00
ATOM 407 HW2 SOL 112 28.712 16.212 23.012 1.00 0.00
ATOM 408 OW SOL 113 23.898 26.642 24.370 1.00 0.00
ATOM 409 HW1 SOL 113 23.927 27.611 24.612 1.00 0.00
ATOM 410 HW2 SOL 113 24.791 26.358 24.020 1.00 0.00
ATOM 411 OW SOL 114 18.363 0.939 20.818 1.00 0.00
ATOM 412 HW1 SOL 114 19.073 0.235 20.849 1.00 0.00
ATOM 413 HW2 SOL 114 17.508 0.537 20.490 1.00 0.00
ATOM 414 OW SOL 115 11.368 27.516 15.790 1.00 0.00
ATOM 415 HW1 SOL 115 11.757 28.434 15.866 1.00 0.00
ATOM 416 HW2 SOL 115 10.562 27.542 15.199 1.00 0.00
ATOM 417 OW SOL 116 24.271 10.684 20.882 1.00 0.00
ATOM 418 HW1 SOL 116 23.715 11.419 21.271 1.00 0.00
ATOM 419 HW2 SOL 116 23.865 10.379 20.020 1.00 0.00
ATOM 420 OW SOL 117 0.304 29.504 21.078 1.00 0.00
ATOM 421 HW1 SOL 117 -0.118 29.722 20.198 1.00 0.00
ATOM 422 HW2 SOL 117 0.146 30.254 21.720 1.00 0.00
ATOM 423 OW SOL 118 27.384 0.760 23.258 1.00 0.00
ATOM 424 HW1 SOL 118 28.368 0.595 23.184 1.00 0.00
ATOM 425 HW2 SOL 118 26.923 0.396 22.449 1.00 0.00
ATOM 426 OW SOL 119 4.970 4.202 3.462 1.00 0.00
ATOM 427 HW1 SOL 119 5.479 3.494 2.972 1.00 0.00
ATOM 428 HW2 SOL 119 4.570 3.811 4.292 1.00 0.00
ATOM 429 OW SOL 120 17.687 0.535 13.485 1.00 0.00
ATOM 430 HW1 SOL 120 17.041 0.572 12.722 1.00 0.00
ATOM 431 HW2 SOL 120 18.497 0.017 13.211 1.00 0.00
ATOM 432 OW SOL 121 28.387 8.644 23.172 1.00 0.00
ATOM 433 HW1 SOL 121 27.834 9.032 23.909 1.00 0.00
ATOM 434 HW2 SOL 121 27.869 8.671 22.317 1.00 0.00
ATOM 435 OW SOL 122 0.053 29.945 11.447 1.00 0.00
ATOM 436 HW1 SOL 122 -0.656 30.650 11.452 1.00 0.00
ATOM 437 HW2 SOL 122 0.834 30.261 10.908 1.00 0.00
ATOM 438 OW SOL 123 28.020 7.722 2.672 1.00 0.00
ATOM 439 HW1 SOL 123 28.699 7.069 3.007 1.00 0.00
ATOM 440 HW2 SOL 123 28.480 8.445 2.156 1.00 0.00
ATOM 441 OW SOL 124 16.691 14.187 13.176 1.00 0.00
ATOM 442 HW1 SOL 124 16.421 14.643 12.327 1.00 0.00
ATOM 443 HW2 SOL 124 15.885 14.051 13.752 1.00 0.00
ATOM 444 OW SOL 125 27.977 14.623 8.868 1.00 0.00
ATOM 445 HW1 SOL 125 27.998 13.918 9.576 1.00 0.00
ATOM 446 HW2 SOL 125 28.861 15.089 8.835 1.00 0.00
ATOM 447 OW SOL 126 26.129 16.389 15.922 1.00 0.00
ATOM 448 HW1 SOL 126 26.757 17.127 15.674 1.00 0.00
ATOM 449 HW2 SOL 126 25.607 16.653 16.733 1.00 0.00
ATOM 450 OW SOL 127 3.967 25.923 13.656 1.00 0.00
ATOM 451 HW1 SOL 127 4.181 25.079 14.147 1.00 0.00
ATOM 452 HW2 SOL 127 3.112 25.808 13.150 1.00 0.00
ATOM 453 OW SOL 128 1.003 9.371 19.582 1.00 0.00
ATOM 454 HW1 SOL 128 0.092 8.976 19.461 1.00 0.00
ATOM 455 HW2 SOL 128 0.921 10.353 19.750 1.00 0.00
ATOM 456 OW SOL 129 19.163 5.146 7.096 1.00 0.00
ATOM 457 HW1 SOL 129 18.627 5.641 7.781 1.00 0.00
ATOM 458 HW2 SOL 129 19.982 5.674 6.868 1.00 0.00
ATOM 459 OW SOL 130 6.742 0.853 5.412 1.00 0.00
ATOM 460 HW1 SOL 130 6.494 1.542 6.094 1.00 0.00
ATOM 461 HW2 SOL 130 7.353 0.179 5.826 1.00 0.00
ATOM 462 OW SOL 131 27.615 8.117 18.337 1.00 0.00
ATOM 463 HW1 SOL 131 27.226 8.042 17.419 1.00 0.00
ATOM 464 HW2 SOL 131 27.864 7.207 18.670 1.00 0.00
ATOM 465 OW SOL 132 7.644 28.915 3.502 1.00 0.00
ATOM 466 HW1 SOL 132 8.051 28.384 4.245 1.00 0.00
ATOM 467 HW2 SOL 132 6.977 29.558 3.877 1.00 0.00
ATOM 468 OW SOL 133 27.996 32.047 16.790 1.00 0.00
ATOM 469 HW1 SOL 133 27.287 32.751 16.745 1.00 0.00
ATOM 470 HW2 SOL 133 28.543 32.070 15.953 1.00 0.00
ATOM 471 OW SOL 134 6.004 2.034 25.091 1.00 0.00
ATOM 472 HW1 SOL 134 5.322 2.609 24.640 1.00 0.00
ATOM 473 HW2 SOL 134 5.602 1.142 25.302 1.00 0.00
ATOM 474 OW SOL 135 22.895 8.428 11.074 1.00 0.00
...
TER
ENDMDL

[ SOL ]
102 103 104 105 106 107 108 109 110 111 112 113 114
115 116
117 118 119 120 121 122 123 124 125 126 127 128 129
130 131
132 133 134 135 136 137 138 139 140 141 142 143 144
145 146
147 148 149 150 151 152 153 154 155 156 157 158 159
160 161
162 163 164 165 166 167 168 169 170 171 172 173 174
175 176
177 178 179 180 181 182 183 184 185 186 187 188 189
190 191
192 193 194 195 196 197 198 199 200 201 202 203 204
205 206
207 208 209 210 211 212 213 214 215 216 217 218 219
220 221
222 223 224 225 226 227 228 229 230 231 232 233 234
235 236
237 238 239 240 241 242 243 244 245 246 247 248 249
250 251
252 253 254 255 256 257 258 259 260 261 262 263 264
265 266
267 268 269 270 271 272 273 274 275 276 277 278 279
280 281
282 283 284 285 286 287 288 289 290 291 292 293 294
295 296
297 298 299 300 301 302 303 304 305 306 307 308 309
310 311
...
[ donors_hydrogens_SOL ] 102 103 102 104
105 106 105 107
108 109 108 110
111 112 111 113
114 115 114 116
117 118 117 119
120 121 120 122
123 124 123 125
126 127 126 128
129 130 129 131
132 133 132 134
135 136 135 137
138 139 138 140
141 142 141 143
144 145 144 146
147 148 147 149
150 151 150 152
153 154 153 155
156 157 156 158
...
[ acceptors_SOL ]
102 105 108 111 114 117 120 123 126 129 132 135 138
141 144
147 150 153 156 159 162 165 168 171 174 177 180 183
186 189
192 195 198 201 204 207 210 213 216 219 222 225 228
231 234
237 240 243 246 249 252 255 258 261 264 267 270 273
276 279
282 285 288 291 294 297 300 303 306 309 312 315 318
321 324
327 330 333 336 339 342 345 348 351 354 357 360 363
366 369
372 375 378 381 384 387 390 393 396 399 402 405 408
411 414
417 420 423 426 429 432 435 438 441 444 447 450 453
456 459
462 465 468 471 474 477 480 483 486 489 492 495 498
501 504
507 510 513 516 519 522 525 528 531 534 537 540 543
546 549
552 555 558 561 564 567 570 573 576 579 582 585 588
591 594
...
[ hbonds_SOL ]
102 103 1308
102 103 2328
105 106 807
105 106 2529
108 109 1788
108 109 2559
111 112 717
111 112 1305
114 115 177
114 115 1200
117 118 1443
120 121 231
123 124 1785
123 124 2142
126 127 114
126 127 1344
129 130 762
129 130 2112
132 133 168
132 133 396
135 136 594
135 136 1866
138 139 567
138 139 2286
141 142 453
144 145 489
144 145 2517
147 148 1230
150 151 2280
153 154 1281
156 157 1713
156 157 1920
159 160 1308
159 160 2082
162 163 1836
162 163 2322
165 166 1020
165 166 1452
168 169 1638
168 169 2556
171 172 891
174 175 399
174 175 1227
177 178 1950
180 181 588
180 181 1647
183 184 153
183 184 432
186 187 2109
189 190 960
189 190 1560
192 193 1026
195 196 636
198 199 2430
201 202 225
204 205 792
204 205 2052
207 208 666
207 208 1224
210 211 1440
210 211 2178
213 214 1434
213 214 2088
216 217 807
216 217 828
219 220 1188
219 220 1863
222 223 1356
222 223 1611
225 226 600
225 226 1830
228 229 1086
231 232 891
231 232 1170
231 232 2610
234 235 2067
234 235 2127
237 238 999
237 238 1065
240 241 1458
240 241 1461
243 244 816
243 244 1368
246 247 573
246 247 1164
249 250 675
249 250 2595
252 253 138
252 253 249
255 256 684
255 256 1584
258 259 1098
261 262 1779
261 262 2511
264 265 2409
264 265 2583
267 268 174
267 268 225
270 271 1110
270 271 2619
273 274 1092
273 274 1860
276 277 708
276 277 2622
279 280 2442
279 280 2454
282 283 498
285 286 1791
285 286 2550
288 289 2565
291 292 1341
291 292 2169
294 295 222
294 295 750
297 298 1692
300 301 207
300 301 2100
303 304 273
303 304 1092
306 307 1332
309 310 1362
312 313 1284
315 316 1251
315 316 2337
318 319 2001
318 319 2094
318 319 2484
321 322 825
321 322 2415
324 325 474
327 328 2187
330 331 1485
333 334 216
333 334 963
336 337 1293
...

History

#1 Updated by David van der Spoel about 13 years ago

g_hbond has been changed (fixed) considerably since we release 3.3.1. Please try
to run with the -nomerge option. If that doesn't solve the problem, try
downloading the file src/tools/gmx_hbond.c from CVS and recompile your program.

#2 Updated by David van der Spoel about 13 years ago

I'm confident that the -nomerge option will fix this, as it has in similar problems.

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