Mercurial > repos > chemteam > gmx_rmsd

comparison test-data/check_compare_traj.txt @ 0:7f64dd60f5d7 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 27f3e0b555b8178299ada42df33006e2f69b4e80
author chemteam
date Mon, 24 Oct 2022 22:12:01 +0000
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-1:000000000000 0:7f64dd60f5d7
1 :-) GROMACS - gmx check, 2022-conda_forge (-:
2
3 Executable: /usr/local/bin.AVX2_256/gmx
4 Data prefix: /usr/local
5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/5/working
6 Command line:
7 gmx check -f ./traj1.xtc -f2 ./traj2.xtc -rmsd -tol 0.1 -abstol 0.1
8
9 Comparing trajectory files ./traj1.xtc and ./traj2.xtc
10
11 Reading frame 0 time 0.000
12 Reading frame 0 time 0.000
13 Reading frame 1 time 0.100
14 Reading frame 1 time 0.100
15 Reading frame 2 time 0.200
16 Reading frame 2 time 0.200
17 Reading frame 3 time 0.300
18 Reading frame 3 time 0.300
19 Reading frame 4 time 0.400
20 Reading frame 4 time 0.400
21 Reading frame 5 time 0.500
22 Reading frame 5 time 0.500
23 Reading frame 6 time 0.600
24 Reading frame 6 time 0.600
25 Reading frame 7 time 0.700
26 Reading frame 7 time 0.700
27 Reading frame 8 time 0.800
28 Reading frame 8 time 0.800
29 Reading frame 9 time 0.900
30 Reading frame 9 time 0.900
31 Reading frame 10 time 1.000
32 Reading frame 10 time 1.000
33 Last frame 10 time 1.000
34
35 Last frame 10 time 1.000
36
37 GROMACS reminds you: "As always in life, people want a simple answer... and it's always wrong." (Marie Daly)
38
39
40 x RMSD 0.135353
41
42 x RMSD 0.150079
43
44 x RMSD 0.161998
45
46 x RMSD 0.186695
47
48 x RMSD 0.201164
49
50 x RMSD 0.222255
51
52 x RMSD 0.242077
53
54 x RMSD 0.259343
55
56 x RMSD 0.260618
57
58 x RMSD 0.256508
59
60 x RMSD 0.256135
61
62 Both files read correctly