Mercurial > repos > chemteam > gmx_sim
diff test-data/minim.gro @ 13:da8753545526 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
| author | chemteam |
|---|---|
| date | Wed, 29 Sep 2021 07:40:59 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/minim.gro Wed Sep 29 07:40:59 2021 +0000 @@ -0,0 +1,97 @@ +TEST in water + 94 + 1LYS N 1 2.079 2.649 1.485 + 1LYS H1 2 2.153 2.706 1.447 + 1LYS H2 3 2.010 2.628 1.414 + 1LYS H3 4 2.032 2.698 1.561 + 1LYS CA 5 2.132 2.525 1.541 + 1LYS HA 6 2.182 2.467 1.463 + 1LYS CB 7 2.233 2.560 1.653 + 1LYS HB1 8 2.315 2.618 1.610 + 1LYS HB2 9 2.185 2.625 1.726 + 1LYS CG 10 2.291 2.440 1.728 + 1LYS HG1 11 2.215 2.399 1.795 + 1LYS HG2 12 2.317 2.360 1.658 + 1LYS CD 13 2.414 2.478 1.808 + 1LYS HD1 14 2.495 2.502 1.739 + 1LYS HD2 15 2.394 2.569 1.866 + 1LYS CE 16 2.455 2.366 1.903 + 1LYS HE1 17 2.383 2.357 1.984 + 1LYS HE2 18 2.455 2.270 1.850 + 1LYS NZ 19 2.589 2.391 1.958 + 1LYS HZ1 20 2.615 2.316 2.021 + 1LYS HZ2 21 2.656 2.396 1.883 + 1LYS HZ3 22 2.589 2.478 2.009 + 1LYS C 23 2.018 2.443 1.600 + 1LYS O 24 1.939 2.502 1.673 + 2VAL N 25 2.015 2.312 1.576 + 2VAL H 26 2.082 2.267 1.515 + 2VAL CA 27 1.931 2.220 1.653 + 2VAL HA 28 1.853 2.273 1.707 + 2VAL CB 29 1.862 2.117 1.561 + 2VAL HB 30 1.938 2.057 1.509 + 2VAL CG1 31 1.772 2.022 1.641 + 2VAL HG11 32 1.718 1.954 1.575 + 2VAL HG12 33 1.829 1.961 1.711 + 2VAL HG13 34 1.698 2.078 1.699 + 2VAL CG2 35 1.776 2.187 1.455 + 2VAL HG21 36 1.724 2.114 1.394 + 2VAL HG22 37 1.701 2.251 1.502 + 2VAL HG23 38 1.836 2.249 1.388 + 2VAL C 39 2.024 2.151 1.754 + 2VAL O 40 2.122 2.086 1.715 + 3PHE N 41 1.997 2.173 1.882 + 3PHE H 42 1.916 2.228 1.905 + 3PHE CA 43 2.067 2.107 1.991 + 3PHE HA 44 2.174 2.107 1.970 + 3PHE CB 45 2.039 2.179 2.125 + 3PHE HB1 46 1.937 2.217 2.130 + 3PHE HB2 47 2.048 2.109 2.208 + 3PHE CG 48 2.136 2.292 2.153 + 3PHE CD1 49 2.113 2.421 2.101 + 3PHE HD1 50 2.023 2.440 2.044 + 3PHE CD2 51 2.247 2.269 2.237 + 3PHE HD2 52 2.262 2.171 2.282 + 3PHE CE1 53 2.203 2.525 2.128 + 3PHE HE1 54 2.186 2.623 2.086 + 3PHE CE2 55 2.335 2.375 2.269 + 3PHE HE2 56 2.416 2.357 2.338 + 3PHE CZ 57 2.312 2.503 2.215 + 3PHE HZ 58 2.375 2.585 2.244 + 3PHE C 59 2.020 1.962 2.005 + 3PHE O 60 1.901 1.933 1.991 + 4GLY N 61 2.113 1.874 2.043 + 4GLY H 62 2.207 1.908 2.060 + 4GLY CA 63 2.079 1.744 2.097 + 4GLY HA1 64 1.999 1.698 2.039 + 4GLY HA2 65 2.167 1.679 2.091 + 4GLY C 66 2.043 1.761 2.245 + 4GLY O 67 2.087 1.860 2.302 + 5ARG N 68 1.960 1.672 2.299 + 5ARG H 69 1.921 1.604 2.236 + 5ARG CA 70 1.906 1.670 2.437 + 5ARG HA 71 1.835 1.752 2.434 + 5ARG CB 72 1.823 1.541 2.455 + 5ARG HB1 73 1.743 1.539 2.379 + 5ARG HB2 74 1.887 1.455 2.435 + 5ARG CG 75 1.758 1.529 2.593 + 5ARG HG1 76 1.830 1.514 2.672 + 5ARG HG2 77 1.704 1.621 2.616 + 5ARG CD 78 1.671 1.408 2.613 + 5ARG HD1 79 1.635 1.411 2.715 + 5ARG HD2 80 1.586 1.415 2.545 + 5ARG NE 81 1.746 1.284 2.587 + 5ARG HE 82 1.746 1.259 2.489 + 5ARG CZ 83 1.815 1.210 2.676 + 5ARG NH1 84 1.827 1.246 2.804 + 5ARG HH11 85 1.789 1.335 2.836 + 5ARG HH12 86 1.882 1.195 2.871 + 5ARG NH2 87 1.871 1.097 2.633 + 5ARG HH21 88 1.861 1.067 2.538 + 5ARG HH22 89 1.925 1.037 2.695 + 5ARG C 90 1.994 1.715 2.560 + 5ARG O1 91 2.032 1.834 2.565 + 5ARG O2 92 2.013 1.637 2.654 + 6CL CL 93 0.867 2.210 2.056 + 7CL CL 94 2.878 3.762 2.614 + 4.09123 4.09123 4.09123