comparison test-data/check_info_index.txt @ 15:4f371a6a30d4 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:47:30 +0000
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14:25b8272872c8 15:4f371a6a30d4
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/000/7/working
6 Command line:
7 gmx check -n ./index.ndx
8
9
10 GROMACS reminds you: "Jede der Scherben spiegelt das Licht" (Wir sind Helden)
11
12 Contents of index file ./index.ndx
13 --------------------------------------------------
14 Nr. Group #Entries First Last
15 0 System 94 1 94
16 1 Protein 92 1 92
17 2 Protein-H 43 1 92
18 3 C-alpha 5 5 70
19 4 Backbone 15 1 90
20 5 MainChain 21 1 92
21 6 MainChain+Cb 25 1 92
22 7 MainChain+H 28 1 92
23 8 SideChain 64 6 89
24 9 SideChain-H 22 7 87
25 10 Prot-Masses 92 1 92
26 11 non-Protein 2 93 94
27 12 Ion 2 93 94
28 13 CL 2 93 94