Mercurial > repos > chemteam > gmx_energy
annotate test-data/complex.gro @ 8:6dbf73a62977 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 07:43:04 +0000 |
parents | c8d2c0162b6e |
children |
rev | line source |
---|---|
4
5579659312e6
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff
changeset
|
1 GROningen MAchine for Chemical Simulation |
6
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
2 113 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
3 1LYS N 1 2.081 2.649 1.487 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
4 1LYS H1 2 2.157 2.703 1.449 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
5 1LYS H2 3 2.015 2.629 1.415 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
6 1LYS H3 4 2.037 2.701 1.560 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
7 1LYS CA 5 2.134 2.522 1.542 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
8 1LYS HA 6 2.178 2.470 1.469 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
9 1LYS CB 7 2.232 2.559 1.654 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
10 1LYS HB1 8 2.308 2.610 1.615 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
11 1LYS HB2 9 2.184 2.616 1.721 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
12 1LYS CG 10 2.290 2.440 1.729 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
13 1LYS HG1 11 2.221 2.404 1.791 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
14 1LYS HG2 12 2.315 2.369 1.662 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
15 1LYS CD 13 2.414 2.480 1.808 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
16 1LYS HD1 14 2.490 2.498 1.745 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
17 1LYS HD2 15 2.394 2.562 1.861 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
18 1LYS CE 16 2.451 2.366 1.901 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
19 1LYS HE1 17 2.386 2.361 1.977 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
20 1LYS HE2 18 2.451 2.279 1.852 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
21 1LYS NZ 19 2.587 2.392 1.955 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
22 1LYS HZ1 20 2.614 2.318 2.017 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
23 1LYS HZ2 21 2.653 2.397 1.879 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
24 1LYS HZ3 22 2.587 2.479 2.005 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
25 1LYS C 23 2.019 2.441 1.601 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
26 1LYS O 24 1.940 2.496 1.677 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
27 2VAL N 25 2.019 2.311 1.581 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
28 2VAL H 26 2.081 2.275 1.511 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
29 2VAL CA 27 1.935 2.215 1.652 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
30 2VAL HA 28 1.862 2.267 1.695 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
31 2VAL CB 29 1.859 2.118 1.562 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
32 2VAL HB 30 1.931 2.067 1.515 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
33 2VAL CG1 31 1.770 2.023 1.642 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
34 2VAL HG11 32 1.722 1.962 1.579 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
35 2VAL HG12 33 1.827 1.970 1.704 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
36 2VAL HG13 34 1.703 2.076 1.694 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
37 2VAL CG2 35 1.774 2.186 1.456 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
38 2VAL HG21 36 1.728 2.117 1.401 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
39 2VAL HG22 37 1.707 2.245 1.500 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
40 2VAL HG23 38 1.833 2.242 1.397 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
41 2VAL C 39 2.025 2.146 1.756 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
42 2VAL O 40 2.121 2.076 1.719 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
43 3PHE N 41 1.994 2.170 1.881 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
44 3PHE H 42 1.920 2.234 1.901 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
45 3PHE CA 43 2.064 2.105 1.993 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
46 3PHE HA 44 2.160 2.112 1.968 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
47 3PHE CB 45 2.042 2.178 2.126 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
48 3PHE HB1 46 1.950 2.217 2.127 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
49 3PHE HB2 47 2.051 2.113 2.201 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
50 3PHE CG 48 2.139 2.289 2.147 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
51 3PHE CD1 49 2.112 2.420 2.105 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
52 3PHE HD1 50 2.026 2.440 2.058 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
53 3PHE CD2 51 2.245 2.271 2.238 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
54 3PHE HD2 52 2.258 2.181 2.280 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
55 3PHE CE1 53 2.203 2.523 2.128 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
56 3PHE HE1 54 2.193 2.610 2.081 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
57 3PHE CE2 55 2.332 2.374 2.269 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
58 3PHE HE2 56 2.411 2.357 2.328 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
59 3PHE CZ 57 2.309 2.502 2.218 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
60 3PHE HZ 58 2.367 2.579 2.246 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
61 3PHE C 59 2.019 1.959 2.008 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
62 3PHE O 60 1.897 1.931 1.999 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
63 4GLY N 61 2.117 1.879 2.052 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
64 4GLY H 62 2.212 1.910 2.053 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
65 4GLY CA 63 2.082 1.743 2.098 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
66 4GLY HA1 64 2.007 1.707 2.042 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
67 4GLY HA2 65 2.161 1.683 2.091 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
68 4GLY C 66 2.037 1.757 2.243 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
69 4GLY O 67 2.075 1.855 2.307 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
70 5ARG N 68 1.950 1.669 2.288 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
71 5ARG H 69 1.916 1.599 2.225 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
72 5ARG CA 70 1.901 1.669 2.426 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
73 5ARG HA 71 1.843 1.749 2.433 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
74 5ARG CB 72 1.821 1.541 2.452 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
75 5ARG HB1 73 1.745 1.537 2.388 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
76 5ARG HB2 74 1.881 1.462 2.438 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
77 5ARG CG 75 1.766 1.535 2.593 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
78 5ARG HG1 76 1.842 1.532 2.658 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
79 5ARG HG2 77 1.710 1.616 2.610 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
80 5ARG CD 78 1.683 1.415 2.613 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
81 5ARG HD1 79 1.649 1.414 2.707 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
82 5ARG HD2 80 1.605 1.420 2.550 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
83 5ARG NE 81 1.751 1.290 2.589 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
84 5ARG HE 82 1.747 1.255 2.496 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
85 5ARG CZ 83 1.818 1.216 2.675 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
86 5ARG NH1 84 1.829 1.248 2.804 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
87 5ARG HH11 85 1.784 1.331 2.838 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
88 5ARG HH12 86 1.881 1.190 2.866 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
89 5ARG NH2 87 1.870 1.099 2.632 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
90 5ARG HH21 88 1.856 1.070 2.538 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
91 5ARG HH22 89 1.921 1.041 2.695 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
92 5ARG C 90 2.012 1.688 2.529 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
93 5ARG O1 91 2.012 1.780 2.615 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
94 5ARG O2 92 1.975 1.689 2.660 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
95 6G5E C1 93 6.456 3.250 2.707 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
96 6G5E C2 94 6.330 3.283 2.656 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
97 6G5E C3 95 6.321 3.361 2.541 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
98 6G5E C7 96 6.426 3.498 2.362 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
99 6G5E C10 97 6.449 3.677 2.236 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
100 6G5E C12 98 6.570 3.684 2.448 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
101 6G5E C13 99 6.707 3.692 2.422 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
102 6G5E C14 100 6.793 3.751 2.516 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
103 6G5E C15 101 6.742 3.801 2.635 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
104 6G5E C16 102 6.605 3.793 2.661 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
105 6G5E C4 103 6.438 3.406 2.478 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
106 6G5E C5 104 6.564 3.375 2.531 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
107 6G5E C6 105 6.572 3.297 2.645 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
108 6G5E N8 106 6.353 3.478 2.256 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
109 6G5E N9 107 6.368 3.590 2.173 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
110 6G5E N11 108 6.485 3.623 2.353 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
111 6G5E C17 109 6.519 3.734 2.568 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
112 6G5E S18 110 6.498 3.829 2.176 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
113 6G5E F19 111 6.755 3.642 2.306 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
114 6G5E O20 112 6.199 3.392 2.489 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
115 6G5E O21 113 6.465 3.175 2.819 |
c8d2c0162b6e
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents:
4
diff
changeset
|
116 4.09123 4.09123 4.09123 |