comparison test-data/check_info_index.txt @ 3:1f98845f4df4 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d

3:1f98845f4df4

                 :-) 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