diff test-data/minim.gro @ 13:da8753545526 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
author chemteam
date Wed, 29 Sep 2021 07:40:59 +0000
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/minim.gro	Wed Sep 29 07:40:59 2021 +0000
@@ -0,0 +1,97 @@
+TEST in water
+   94
+    1LYS      N    1   2.079   2.649   1.485
+    1LYS     H1    2   2.153   2.706   1.447
+    1LYS     H2    3   2.010   2.628   1.414
+    1LYS     H3    4   2.032   2.698   1.561
+    1LYS     CA    5   2.132   2.525   1.541
+    1LYS     HA    6   2.182   2.467   1.463
+    1LYS     CB    7   2.233   2.560   1.653
+    1LYS    HB1    8   2.315   2.618   1.610
+    1LYS    HB2    9   2.185   2.625   1.726
+    1LYS     CG   10   2.291   2.440   1.728
+    1LYS    HG1   11   2.215   2.399   1.795
+    1LYS    HG2   12   2.317   2.360   1.658
+    1LYS     CD   13   2.414   2.478   1.808
+    1LYS    HD1   14   2.495   2.502   1.739
+    1LYS    HD2   15   2.394   2.569   1.866
+    1LYS     CE   16   2.455   2.366   1.903
+    1LYS    HE1   17   2.383   2.357   1.984
+    1LYS    HE2   18   2.455   2.270   1.850
+    1LYS     NZ   19   2.589   2.391   1.958
+    1LYS    HZ1   20   2.615   2.316   2.021
+    1LYS    HZ2   21   2.656   2.396   1.883
+    1LYS    HZ3   22   2.589   2.478   2.009
+    1LYS      C   23   2.018   2.443   1.600
+    1LYS      O   24   1.939   2.502   1.673
+    2VAL      N   25   2.015   2.312   1.576
+    2VAL      H   26   2.082   2.267   1.515
+    2VAL     CA   27   1.931   2.220   1.653
+    2VAL     HA   28   1.853   2.273   1.707
+    2VAL     CB   29   1.862   2.117   1.561
+    2VAL     HB   30   1.938   2.057   1.509
+    2VAL    CG1   31   1.772   2.022   1.641
+    2VAL   HG11   32   1.718   1.954   1.575
+    2VAL   HG12   33   1.829   1.961   1.711
+    2VAL   HG13   34   1.698   2.078   1.699
+    2VAL    CG2   35   1.776   2.187   1.455
+    2VAL   HG21   36   1.724   2.114   1.394
+    2VAL   HG22   37   1.701   2.251   1.502
+    2VAL   HG23   38   1.836   2.249   1.388
+    2VAL      C   39   2.024   2.151   1.754
+    2VAL      O   40   2.122   2.086   1.715
+    3PHE      N   41   1.997   2.173   1.882
+    3PHE      H   42   1.916   2.228   1.905
+    3PHE     CA   43   2.067   2.107   1.991
+    3PHE     HA   44   2.174   2.107   1.970
+    3PHE     CB   45   2.039   2.179   2.125
+    3PHE    HB1   46   1.937   2.217   2.130
+    3PHE    HB2   47   2.048   2.109   2.208
+    3PHE     CG   48   2.136   2.292   2.153
+    3PHE    CD1   49   2.113   2.421   2.101
+    3PHE    HD1   50   2.023   2.440   2.044
+    3PHE    CD2   51   2.247   2.269   2.237
+    3PHE    HD2   52   2.262   2.171   2.282
+    3PHE    CE1   53   2.203   2.525   2.128
+    3PHE    HE1   54   2.186   2.623   2.086
+    3PHE    CE2   55   2.335   2.375   2.269
+    3PHE    HE2   56   2.416   2.357   2.338
+    3PHE     CZ   57   2.312   2.503   2.215
+    3PHE     HZ   58   2.375   2.585   2.244
+    3PHE      C   59   2.020   1.962   2.005
+    3PHE      O   60   1.901   1.933   1.991
+    4GLY      N   61   2.113   1.874   2.043
+    4GLY      H   62   2.207   1.908   2.060
+    4GLY     CA   63   2.079   1.744   2.097
+    4GLY    HA1   64   1.999   1.698   2.039
+    4GLY    HA2   65   2.167   1.679   2.091
+    4GLY      C   66   2.043   1.761   2.245
+    4GLY      O   67   2.087   1.860   2.302
+    5ARG      N   68   1.960   1.672   2.299
+    5ARG      H   69   1.921   1.604   2.236
+    5ARG     CA   70   1.906   1.670   2.437
+    5ARG     HA   71   1.835   1.752   2.434
+    5ARG     CB   72   1.823   1.541   2.455
+    5ARG    HB1   73   1.743   1.539   2.379
+    5ARG    HB2   74   1.887   1.455   2.435
+    5ARG     CG   75   1.758   1.529   2.593
+    5ARG    HG1   76   1.830   1.514   2.672
+    5ARG    HG2   77   1.704   1.621   2.616
+    5ARG     CD   78   1.671   1.408   2.613
+    5ARG    HD1   79   1.635   1.411   2.715
+    5ARG    HD2   80   1.586   1.415   2.545
+    5ARG     NE   81   1.746   1.284   2.587
+    5ARG     HE   82   1.746   1.259   2.489
+    5ARG     CZ   83   1.815   1.210   2.676
+    5ARG    NH1   84   1.827   1.246   2.804
+    5ARG   HH11   85   1.789   1.335   2.836
+    5ARG   HH12   86   1.882   1.195   2.871
+    5ARG    NH2   87   1.871   1.097   2.633
+    5ARG   HH21   88   1.861   1.067   2.538
+    5ARG   HH22   89   1.925   1.037   2.695
+    5ARG      C   90   1.994   1.715   2.560
+    5ARG     O1   91   2.032   1.834   2.565
+    5ARG     O2   92   2.013   1.637   2.654
+    6CL      CL   93   0.867   2.210   2.056
+    7CL      CL   94   2.878   3.762   2.614
+   4.09123   4.09123   4.09123