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annotate test-data/complex.gro @ 12:4da9ee404eab draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 13:03:07 -0400
parents cac1886249a2
children
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cac1886249a2 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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1 GROningen MAchine for Chemical Simulation
12
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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2 113
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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3 1LYS N 1 2.081 2.649 1.487
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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4 1LYS H1 2 2.157 2.703 1.449
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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5 1LYS H2 3 2.015 2.629 1.415
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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6 1LYS H3 4 2.037 2.701 1.560
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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7 1LYS CA 5 2.134 2.522 1.542
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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8 1LYS HA 6 2.178 2.470 1.469
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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9 1LYS CB 7 2.232 2.559 1.654
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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10 1LYS HB1 8 2.308 2.610 1.615
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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11 1LYS HB2 9 2.184 2.616 1.721
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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12 1LYS CG 10 2.290 2.440 1.729
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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13 1LYS HG1 11 2.221 2.404 1.791
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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14 1LYS HG2 12 2.315 2.369 1.662
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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15 1LYS CD 13 2.414 2.480 1.808
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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16 1LYS HD1 14 2.490 2.498 1.745
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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17 1LYS HD2 15 2.394 2.562 1.861
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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18 1LYS CE 16 2.451 2.366 1.901
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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19 1LYS HE1 17 2.386 2.361 1.977
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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20 1LYS HE2 18 2.451 2.279 1.852
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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21 1LYS NZ 19 2.587 2.392 1.955
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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22 1LYS HZ1 20 2.614 2.318 2.017
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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23 1LYS HZ2 21 2.653 2.397 1.879
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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24 1LYS HZ3 22 2.587 2.479 2.005
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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25 1LYS C 23 2.019 2.441 1.601
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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26 1LYS O 24 1.940 2.496 1.677
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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27 2VAL N 25 2.019 2.311 1.581
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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28 2VAL H 26 2.081 2.275 1.511
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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29 2VAL CA 27 1.935 2.215 1.652
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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30 2VAL HA 28 1.862 2.267 1.695
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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31 2VAL CB 29 1.859 2.118 1.562
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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32 2VAL HB 30 1.931 2.067 1.515
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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33 2VAL CG1 31 1.770 2.023 1.642
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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34 2VAL HG11 32 1.722 1.962 1.579
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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35 2VAL HG12 33 1.827 1.970 1.704
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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36 2VAL HG13 34 1.703 2.076 1.694
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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37 2VAL CG2 35 1.774 2.186 1.456
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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38 2VAL HG21 36 1.728 2.117 1.401
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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39 2VAL HG22 37 1.707 2.245 1.500
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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40 2VAL HG23 38 1.833 2.242 1.397
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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41 2VAL C 39 2.025 2.146 1.756
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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42 2VAL O 40 2.121 2.076 1.719
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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43 3PHE N 41 1.994 2.170 1.881
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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44 3PHE H 42 1.920 2.234 1.901
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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45 3PHE CA 43 2.064 2.105 1.993
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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46 3PHE HA 44 2.160 2.112 1.968
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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47 3PHE CB 45 2.042 2.178 2.126
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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48 3PHE HB1 46 1.950 2.217 2.127
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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49 3PHE HB2 47 2.051 2.113 2.201
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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50 3PHE CG 48 2.139 2.289 2.147
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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51 3PHE CD1 49 2.112 2.420 2.105
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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52 3PHE HD1 50 2.026 2.440 2.058
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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53 3PHE CD2 51 2.245 2.271 2.238
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
54 3PHE HD2 52 2.258 2.181 2.280
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
55 3PHE CE1 53 2.203 2.523 2.128
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
56 3PHE HE1 54 2.193 2.610 2.081
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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57 3PHE CE2 55 2.332 2.374 2.269
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
58 3PHE HE2 56 2.411 2.357 2.328
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
59 3PHE CZ 57 2.309 2.502 2.218
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
60 3PHE HZ 58 2.367 2.579 2.246
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
61 3PHE C 59 2.019 1.959 2.008
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
62 3PHE O 60 1.897 1.931 1.999
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
63 4GLY N 61 2.117 1.879 2.052
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
64 4GLY H 62 2.212 1.910 2.053
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
65 4GLY CA 63 2.082 1.743 2.098
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
66 4GLY HA1 64 2.007 1.707 2.042
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
67 4GLY HA2 65 2.161 1.683 2.091
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
68 4GLY C 66 2.037 1.757 2.243
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
69 4GLY O 67 2.075 1.855 2.307
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
70 5ARG N 68 1.950 1.669 2.288
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
71 5ARG H 69 1.916 1.599 2.225
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
72 5ARG CA 70 1.901 1.669 2.426
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
73 5ARG HA 71 1.843 1.749 2.433
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
74 5ARG CB 72 1.821 1.541 2.452
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
75 5ARG HB1 73 1.745 1.537 2.388
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
76 5ARG HB2 74 1.881 1.462 2.438
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
77 5ARG CG 75 1.766 1.535 2.593
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
78 5ARG HG1 76 1.842 1.532 2.658
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
79 5ARG HG2 77 1.710 1.616 2.610
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
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diff changeset
80 5ARG CD 78 1.683 1.415 2.613
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
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diff changeset
81 5ARG HD1 79 1.649 1.414 2.707
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
82 5ARG HD2 80 1.605 1.420 2.550
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
83 5ARG NE 81 1.751 1.290 2.589
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
84 5ARG HE 82 1.747 1.255 2.496
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
85 5ARG CZ 83 1.818 1.216 2.675
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
86 5ARG NH1 84 1.829 1.248 2.804
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
87 5ARG HH11 85 1.784 1.331 2.838
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
88 5ARG HH12 86 1.881 1.190 2.866
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
89 5ARG NH2 87 1.870 1.099 2.632
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
90 5ARG HH21 88 1.856 1.070 2.538
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
91 5ARG HH22 89 1.921 1.041 2.695
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
92 5ARG C 90 2.012 1.688 2.529
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
93 5ARG O1 91 2.012 1.780 2.615
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
94 5ARG O2 92 1.975 1.689 2.660
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
95 6G5E C1 93 6.456 3.250 2.707
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
96 6G5E C2 94 6.330 3.283 2.656
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
97 6G5E C3 95 6.321 3.361 2.541
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
98 6G5E C7 96 6.426 3.498 2.362
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
99 6G5E C10 97 6.449 3.677 2.236
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
100 6G5E C12 98 6.570 3.684 2.448
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
101 6G5E C13 99 6.707 3.692 2.422
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
102 6G5E C14 100 6.793 3.751 2.516
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
103 6G5E C15 101 6.742 3.801 2.635
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
104 6G5E C16 102 6.605 3.793 2.661
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
105 6G5E C4 103 6.438 3.406 2.478
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
106 6G5E C5 104 6.564 3.375 2.531
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
107 6G5E C6 105 6.572 3.297 2.645
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
108 6G5E N8 106 6.353 3.478 2.256
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
109 6G5E N9 107 6.368 3.590 2.173
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
110 6G5E N11 108 6.485 3.623 2.353
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
111 6G5E C17 109 6.519 3.734 2.568
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
112 6G5E S18 110 6.498 3.829 2.176
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
113 6G5E F19 111 6.755 3.642 2.306
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
114 6G5E O20 112 6.199 3.392 2.489
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
115 6G5E O21 113 6.465 3.175 2.819
4da9ee404eab "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 10
diff changeset
116 4.09123 4.09123 4.09123