Mercurial > repos > chemteam > gmx_rg
comparison test-data/check_info_index.txt @ 4:018628703771 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 12:46:17 +0000 |
parents | |
children |
comparison
equal
deleted
inserted
replaced
3:b01f3db44534 | 4:018628703771 |
---|---|
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 |