Mercurial > repos > chemteam > gmx_rg

diff test-data/index.ndx @ 0:a5afe283962d draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 0941b05e72c90bcf5521efa52767390864be5033"
author chemteam
date Wed, 01 Dec 2021 15:34:01 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/index.ndx	Wed Dec 01 15:34:01 2021 +0000
@@ -0,0 +1,56 @@
+[ System ]
+   1    2    3    4    5    6    7    8    9   10   11   12   13   14   15
+  16   17   18   19   20   21   22   23   24   25   26   27   28   29   30
+  31   32   33   34   35   36   37   38   39   40   41   42   43   44   45
+  46   47   48   49   50   51   52   53   54   55   56   57   58   59   60
+  61   62   63   64   65   66   67   68   69   70   71   72   73   74   75
+  76   77   78   79   80   81   82   83   84   85   86   87   88   89   90
+  91   92   93   94
+[ Protein ]
+   1    2    3    4    5    6    7    8    9   10   11   12   13   14   15
+  16   17   18   19   20   21   22   23   24   25   26   27   28   29   30
+  31   32   33   34   35   36   37   38   39   40   41   42   43   44   45
+  46   47   48   49   50   51   52   53   54   55   56   57   58   59   60
+  61   62   63   64   65   66   67   68   69   70   71   72   73   74   75
+  76   77   78   79   80   81   82   83   84   85   86   87   88   89   90
+  91   92
+[ Protein-H ]
+   1    5    7   10   13   16   19   23   24   25   27   29   31   35   39
+  40   41   43   45   48   49   51   53   55   57   59   60   61   63   66
+  67   68   70   72   75   78   81   83   84   87   90   91   92
+[ C-alpha ]
+   5   27   43   63   70
+[ Backbone ]
+   1    5   23   25   27   39   41   43   59   61   63   66   68   70   90
+[ MainChain ]
+   1    5   23   24   25   27   39   40   41   43   59   60   61   63   66
+  67   68   70   90   91   92
+[ MainChain+Cb ]
+   1    5    7   23   24   25   27   29   39   40   41   43   45   59   60
+  61   63   66   67   68   70   72   90   91   92
+[ MainChain+H ]
+   1    2    3    4    5   23   24   25   26   27   39   40   41   42   43
+  59   60   61   62   63   66   67   68   69   70   90   91   92
+[ SideChain ]
+   6    7    8    9   10   11   12   13   14   15   16   17   18   19   20
+  21   22   28   29   30   31   32   33   34   35   36   37   38   44   45
+  46   47   48   49   50   51   52   53   54   55   56   57   58   64   65
+  71   72   73   74   75   76   77   78   79   80   81   82   83   84   85
+  86   87   88   89
+[ SideChain-H ]
+   7   10   13   16   19   29   31   35   45   48   49   51   53   55   57
+  72   75   78   81   83   84   87
+[ Prot-Masses ]
+   1    2    3    4    5    6    7    8    9   10   11   12   13   14   15
+  16   17   18   19   20   21   22   23   24   25   26   27   28   29   30
+  31   32   33   34   35   36   37   38   39   40   41   42   43   44   45
+  46   47   48   49   50   51   52   53   54   55   56   57   58   59   60
+  61   62   63   64   65   66   67   68   69   70   71   72   73   74   75
+  76   77   78   79   80   81   82   83   84   85   86   87   88   89   90
+  91   92
+[ non-Protein ]
+  93   94
+[ Ion ]
+  93   94
+[ CL ]
+  93   94