Mercurial > repos > chemteam > gmx_merge_topology_files

diff test-data/check_info_index.txt @ 19:17c12d5cb336 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:44:22 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_info_index.txt	Tue Jul 12 12:44:22 2022 +0000
@@ -0,0 +1,28 @@
+                 :-) GROMACS - gmx check, 2022-conda_forge (-:
+
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
+Command line:
+  gmx check -n ./index.ndx
+
+
+GROMACS reminds you: "Jede der Scherben spiegelt das Licht" (Wir sind Helden)
+
+Contents of index file ./index.ndx
+--------------------------------------------------
+Nr.   Group               #Entries   First    Last
+   0  System                    94       1      94
+   1  Protein                   92       1      92
+   2  Protein-H                 43       1      92
+   3  C-alpha                    5       5      70
+   4  Backbone                  15       1      90
+   5  MainChain                 21       1      92
+   6  MainChain+Cb              25       1      92
+   7  MainChain+H               28       1      92
+   8  SideChain                 64       6      89
+   9  SideChain-H               22       7      87
+  10  Prot-Masses               92       1      92
+  11  non-Protein                2      93      94
+  12  Ion                        2      93      94
+  13  CL                         2      93      94