[gmx-users] error message
Maria Sabaye Moghaddam
msabaye at gibbs.med.utoronto.ca
Mon Sep 20 20:11:14 CEST 2004
Thanks a lot. I am looking at *.gro file and I cannot find where
the box size is located. Are the 3 numbers at the end? I will
attach the file if you don't mind.
Thanks Again,
Maria.
On Mon, 20 Sep 2004, Hector Martinez-Seara Monne wrote:
[NON-Text Body part not included]
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GROningen MAchine for Chemical Simulation
202
1SER N 1 1.277 1.253 -0.210
1SER H1 2 1.343 1.209 -0.270
1SER H2 3 1.214 1.185 -0.174
1SER H3 4 1.225 1.321 -0.263
1SER CA 5 1.346 1.319 -0.101
1SER CB 6 1.439 1.427 -0.153
1SER OG 7 1.371 1.513 -0.243
1SER HG 8 1.434 1.583 -0.277
1SER C 9 1.239 1.382 -0.017
1SER O 10 1.244 1.378 0.105
2ILE N 11 1.139 1.439 -0.084
2ILE H 12 1.137 1.436 -0.184
2ILE CA 13 1.033 1.507 -0.012
2ILE CB 14 0.947 1.600 -0.100
2ILE CG1 15 1.032 1.669 -0.207
2ILE CG2 16 0.881 1.709 -0.015
2ILE CD 17 0.986 1.811 -0.235
2ILE C 18 0.952 1.414 0.078
2ILE O 19 0.909 1.455 0.188
3ARG N 20 0.934 1.289 0.036
3ARG H 21 0.972 1.262 -0.053
3ARG CA 22 0.861 1.190 0.116
3ARG CB 23 0.822 1.067 0.032
3ARG CG 24 0.676 1.069 -0.022
3ARG CD 25 0.651 0.961 -0.130
3ARG NE 26 0.618 1.018 -0.261
3ARG HE 27 0.609 1.118 -0.266
3ARG CZ 28 0.600 0.948 -0.373
3ARG NH1 29 0.612 0.816 -0.371
3ARG HH11 30 0.634 0.786 -0.278
3ARG HH12 31 0.595 0.780 -0.463
3ARG NH2 32 0.571 1.011 -0.487
3ARG HH21 33 0.567 1.109 -0.471
3ARG HH22 34 0.561 0.943 -0.560
3ARG C 35 0.942 1.148 0.241
3ARG O 36 0.886 1.117 0.347
4GLU N 37 1.075 1.148 0.231
4GLU H 38 1.120 1.171 0.146
4GLU CA 39 1.151 1.113 0.351
4GLU CB 40 1.295 1.066 0.322
4GLU CG 41 1.357 0.990 0.445
4GLU CD 42 1.260 0.891 0.507
4GLU OE1 43 1.181 0.835 0.429
4GLU OE2 44 1.261 0.870 0.630
4GLU C 45 1.150 1.227 0.453
4GLU O 46 1.147 1.202 0.574
5LEU N 47 1.152 1.351 0.402
5LEU H 48 1.157 1.362 0.303
5LEU CA 49 1.147 1.473 0.486
5LEU CB 50 1.163 1.599 0.401
5LEU CG 51 1.281 1.590 0.306
5LEU CD1 52 1.278 1.699 0.199
5LEU CD2 53 1.406 1.597 0.387
5LEU C 54 1.011 1.478 0.557
5LEU O 55 1.005 1.502 0.676
6GLU N 56 0.903 1.454 0.482
6GLU H 57 0.914 1.441 0.384
6GLU CA 58 0.767 1.448 0.540
6GLU CB 59 0.670 1.406 0.430
6GLU CG 60 0.524 1.450 0.442
6GLU CD 61 0.444 1.416 0.315
6GLU OE1 62 0.404 1.510 0.243
6GLU OE2 63 0.424 1.295 0.287
6GLU C 64 0.762 1.347 0.657
6GLU O 65 0.718 1.379 0.769
7ALA N 66 0.815 1.228 0.634
7ALA H 67 0.851 1.207 0.543
7ALA CA 68 0.822 1.128 0.739
7ALA CB 69 0.883 0.999 0.687
7ALA C 70 0.900 1.176 0.861
7ALA O 71 0.860 1.151 0.975
8ARG N 72 1.012 1.245 0.839
8ARG H 73 1.041 1.264 0.745
8ARG CA 74 1.093 1.292 0.951
8ARG CB 75 1.231 1.338 0.904
8ARG CG 76 1.328 1.225 0.868
8ARG CD 77 1.445 1.289 0.795
8ARG NE 78 1.548 1.343 0.887
8ARG HE 79 1.531 1.339 0.985
8ARG CZ 80 1.664 1.397 0.845
8ARG NH1 81 1.690 1.407 0.716
8ARG HH11 82 1.613 1.370 0.663
8ARG HH12 83 1.780 1.449 0.703
8ARG NH2 84 1.755 1.439 0.933
8ARG HH21 85 1.721 1.423 1.026
8ARG HH22 86 1.834 1.476 0.884
8ARG C 87 1.020 1.401 1.033
8ARG O 88 1.020 1.398 1.156
9ILE N 89 0.956 1.494 0.964
9ILE H 90 0.959 1.495 0.864
9ILE CA 91 0.879 1.595 1.037
9ILE CB 92 0.823 1.697 0.933
9ILE CG1 93 0.934 1.783 0.875
9ILE CG2 94 0.731 1.796 1.001
9ILE CD 95 0.885 1.875 0.763
9ILE C 96 0.760 1.526 1.113
9ILE O 97 0.736 1.553 1.227
10ARG N 98 0.684 1.438 1.050
10ARG H 99 0.702 1.416 0.954
10ARG CA 100 0.574 1.372 1.122
10ARG CB 101 0.519 1.266 1.029
10ARG CG 102 0.402 1.194 1.083
10ARG CD 103 0.354 1.106 0.974
10ARG NE 104 0.465 1.031 0.916
10ARG HE 105 0.518 0.973 0.977
10ARG CZ 106 0.500 1.034 0.788
10ARG NH1 107 0.433 1.109 0.701
10ARG HH11 108 0.359 1.157 0.748
10ARG HH12 109 0.474 1.099 0.610
10ARG NH2 110 0.601 0.960 0.746
10ARG HH21 111 0.638 0.908 0.822
10ARG HH22 112 0.614 0.974 0.648
10ARG C 113 0.615 1.312 1.254
10ARG O 114 0.550 1.329 1.358
11GLU N 115 0.728 1.243 1.256
11GLU H 116 0.781 1.232 1.172
11GLU CA 117 0.775 1.185 1.381
11GLU CB 118 0.898 1.102 1.348
11GLU CG 119 0.878 1.035 1.217
11GLU CD 120 0.984 0.929 1.189
11GLU OE1 121 1.055 0.894 1.285
11GLU OE2 122 0.993 0.883 1.073
11GLU C 123 0.816 1.284 1.485
11GLU O 124 0.798 1.263 1.604
12LEU N 125 0.875 1.394 1.440
12LEU H 126 0.890 1.404 1.341
12LEU CA 127 0.920 1.499 1.531
12LEU CB 128 0.991 1.612 1.453
12LEU CG 129 1.144 1.604 1.431
12LEU CD1 130 1.189 1.708 1.326
12LEU CD2 131 1.215 1.627 1.565
12LEU C 132 0.797 1.557 1.600
12LEU O 133 0.796 1.579 1.723
13GLU N 134 0.696 1.579 1.518
13GLU H 135 0.708 1.558 1.421
13GLU CA 136 0.567 1.634 1.559
13GLU CB 137 0.472 1.642 1.439
13GLU CG 138 0.468 1.775 1.372
13GLU CD 139 0.419 1.769 1.231
13GLU OE1 140 0.379 1.660 1.187
13GLU OE2 141 0.419 1.875 1.164
13GLU C 142 0.509 1.540 1.661
13GLU O 143 0.469 1.580 1.770
14LEU N 144 0.505 1.413 1.623
14LEU H 145 0.538 1.389 1.532
14LEU CA 146 0.452 1.307 1.709
14LEU CB 147 0.459 1.172 1.636
14LEU CG 148 0.333 1.152 1.549
14LEU CD1 149 0.348 1.046 1.439
14LEU CD2 150 0.221 1.120 1.641
14LEU C 151 0.520 1.307 1.847
14LEU O 152 0.452 1.319 1.951
15ARG N 153 0.654 1.300 1.845
15ARG H 154 0.699 1.292 1.756
15ARG CA 155 0.739 1.304 1.965
15ARG CB 156 0.888 1.304 1.925
15ARG CG 157 0.945 1.168 1.884
15ARG CD 158 1.094 1.176 1.849
15ARG NE 159 1.126 1.113 1.720
15ARG HE 160 1.054 1.059 1.676
15ARG CZ 161 1.243 1.124 1.658
15ARG NH1 162 1.342 1.195 1.712
15ARG HH11 163 1.312 1.234 1.799
15ARG HH12 164 1.422 1.192 1.652
15ARG NH2 165 1.262 1.064 1.541
15ARG HH21 166 1.178 1.016 1.515
15ARG HH22 167 1.354 1.082 1.508
15ARG C 168 0.713 1.430 2.048
15ARG O 169 0.677 1.423 2.166
16ILE N 170 0.734 1.545 1.984
16ILE H 171 0.763 1.542 1.889
16ILE CA 172 0.715 1.674 2.047
16ILE CB 173 0.748 1.784 1.949
16ILE CG1 174 0.899 1.809 1.949
16ILE CG2 175 0.673 1.913 1.980
16ILE CD 176 0.938 1.928 1.864
16ILE C 177 0.572 1.689 2.095
16ILE O1 178 0.488 1.585 2.072
16ILE O2 179 0.540 1.806 2.157
17NA NA 180 1.114 0.643 0.534
18ZN ZN 181 1.114 0.643 1.164
19HOH OW 182 1.114 0.643 0.863
19HOH HW1 183 1.195 0.643 0.921
19HOH HW2 184 1.032 0.643 0.921
20HOH OW 185 -0.000 1.286 1.210
20HOH HW1 186 0.082 1.286 1.268
20HOH HW2 187 0.000 1.368 1.152
21HOH OW 188 0.239 1.463 1.281
21HOH HW1 189 0.320 1.463 1.338
21HOH HW2 190 0.239 1.382 1.223
22HOH OW 191 0.473 2.117 1.270
22HOH HW1 192 0.391 2.117 1.328
22HOH HW2 193 0.473 2.199 1.213
23HOH OW 194 0.583 1.062 0.423
23HOH HW1 195 0.501 1.062 0.481
23HOH HW2 196 0.583 0.980 0.366
24HOH OW 197 1.171 0.933 0.887
24HOH HW1 198 1.171 1.014 0.830
24HOH HW2 199 1.171 0.851 0.830
25HOH OW 200 0.726 0.878 1.020
25HOH HW1 201 0.808 0.878 1.078
25HOH HW2 202 0.645 0.878 1.078
1.83375 1.55605 2.72560
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