diff test-data/complex.gro @ 0:f261fded9631 draft default tip

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 1310371ed706e7cf287c848363102f8a476647de
author chemteam
date Mon, 24 Oct 2022 22:35:01 +0000
parents
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.gro	Mon Oct 24 22:35:01 2022 +0000
@@ -0,0 +1,116 @@
+GROningen MAchine for Chemical Simulation
+  113
+    1LYS      N    1   2.081   2.649   1.487
+    1LYS     H1    2   2.157   2.703   1.449
+    1LYS     H2    3   2.015   2.629   1.415
+    1LYS     H3    4   2.037   2.701   1.560
+    1LYS     CA    5   2.134   2.522   1.542
+    1LYS     HA    6   2.178   2.470   1.469
+    1LYS     CB    7   2.232   2.559   1.654
+    1LYS    HB1    8   2.308   2.610   1.615
+    1LYS    HB2    9   2.184   2.616   1.721
+    1LYS     CG   10   2.290   2.440   1.729
+    1LYS    HG1   11   2.221   2.404   1.791
+    1LYS    HG2   12   2.315   2.369   1.662
+    1LYS     CD   13   2.414   2.480   1.808
+    1LYS    HD1   14   2.490   2.498   1.745
+    1LYS    HD2   15   2.394   2.562   1.861
+    1LYS     CE   16   2.451   2.366   1.901
+    1LYS    HE1   17   2.386   2.361   1.977
+    1LYS    HE2   18   2.451   2.279   1.852
+    1LYS     NZ   19   2.587   2.392   1.955
+    1LYS    HZ1   20   2.614   2.318   2.017
+    1LYS    HZ2   21   2.653   2.397   1.879
+    1LYS    HZ3   22   2.587   2.479   2.005
+    1LYS      C   23   2.019   2.441   1.601
+    1LYS      O   24   1.940   2.496   1.677
+    2VAL      N   25   2.019   2.311   1.581
+    2VAL      H   26   2.081   2.275   1.511
+    2VAL     CA   27   1.935   2.215   1.652
+    2VAL     HA   28   1.862   2.267   1.695
+    2VAL     CB   29   1.859   2.118   1.562
+    2VAL     HB   30   1.931   2.067   1.515
+    2VAL    CG1   31   1.770   2.023   1.642
+    2VAL   HG11   32   1.722   1.962   1.579
+    2VAL   HG12   33   1.827   1.970   1.704
+    2VAL   HG13   34   1.703   2.076   1.694
+    2VAL    CG2   35   1.774   2.186   1.456
+    2VAL   HG21   36   1.728   2.117   1.401
+    2VAL   HG22   37   1.707   2.245   1.500
+    2VAL   HG23   38   1.833   2.242   1.397
+    2VAL      C   39   2.025   2.146   1.756
+    2VAL      O   40   2.121   2.076   1.719
+    3PHE      N   41   1.994   2.170   1.881
+    3PHE      H   42   1.920   2.234   1.901
+    3PHE     CA   43   2.064   2.105   1.993
+    3PHE     HA   44   2.160   2.112   1.968
+    3PHE     CB   45   2.042   2.178   2.126
+    3PHE    HB1   46   1.950   2.217   2.127
+    3PHE    HB2   47   2.051   2.113   2.201
+    3PHE     CG   48   2.139   2.289   2.147
+    3PHE    CD1   49   2.112   2.420   2.105
+    3PHE    HD1   50   2.026   2.440   2.058
+    3PHE    CD2   51   2.245   2.271   2.238
+    3PHE    HD2   52   2.258   2.181   2.280
+    3PHE    CE1   53   2.203   2.523   2.128
+    3PHE    HE1   54   2.193   2.610   2.081
+    3PHE    CE2   55   2.332   2.374   2.269
+    3PHE    HE2   56   2.411   2.357   2.328
+    3PHE     CZ   57   2.309   2.502   2.218
+    3PHE     HZ   58   2.367   2.579   2.246
+    3PHE      C   59   2.019   1.959   2.008
+    3PHE      O   60   1.897   1.931   1.999
+    4GLY      N   61   2.117   1.879   2.052
+    4GLY      H   62   2.212   1.910   2.053
+    4GLY     CA   63   2.082   1.743   2.098
+    4GLY    HA1   64   2.007   1.707   2.042
+    4GLY    HA2   65   2.161   1.683   2.091
+    4GLY      C   66   2.037   1.757   2.243
+    4GLY      O   67   2.075   1.855   2.307
+    5ARG      N   68   1.950   1.669   2.288
+    5ARG      H   69   1.916   1.599   2.225
+    5ARG     CA   70   1.901   1.669   2.426
+    5ARG     HA   71   1.843   1.749   2.433
+    5ARG     CB   72   1.821   1.541   2.452
+    5ARG    HB1   73   1.745   1.537   2.388
+    5ARG    HB2   74   1.881   1.462   2.438
+    5ARG     CG   75   1.766   1.535   2.593
+    5ARG    HG1   76   1.842   1.532   2.658
+    5ARG    HG2   77   1.710   1.616   2.610
+    5ARG     CD   78   1.683   1.415   2.613
+    5ARG    HD1   79   1.649   1.414   2.707
+    5ARG    HD2   80   1.605   1.420   2.550
+    5ARG     NE   81   1.751   1.290   2.589
+    5ARG     HE   82   1.747   1.255   2.496
+    5ARG     CZ   83   1.818   1.216   2.675
+    5ARG    NH1   84   1.829   1.248   2.804
+    5ARG   HH11   85   1.784   1.331   2.838
+    5ARG   HH12   86   1.881   1.190   2.866
+    5ARG    NH2   87   1.870   1.099   2.632
+    5ARG   HH21   88   1.856   1.070   2.538
+    5ARG   HH22   89   1.921   1.041   2.695
+    5ARG      C   90   2.012   1.688   2.529
+    5ARG     O1   91   2.012   1.780   2.615
+    5ARG     O2   92   1.975   1.689   2.660
+    6G5E     C1   93   6.456   3.250   2.707
+    6G5E     C2   94   6.330   3.283   2.656
+    6G5E     C3   95   6.321   3.361   2.541
+    6G5E     C7   96   6.426   3.498   2.362
+    6G5E    C10   97   6.449   3.677   2.236
+    6G5E    C12   98   6.570   3.684   2.448
+    6G5E    C13   99   6.707   3.692   2.422
+    6G5E    C14  100   6.793   3.751   2.516
+    6G5E    C15  101   6.742   3.801   2.635
+    6G5E    C16  102   6.605   3.793   2.661
+    6G5E     C4  103   6.438   3.406   2.478
+    6G5E     C5  104   6.564   3.375   2.531
+    6G5E     C6  105   6.572   3.297   2.645
+    6G5E     N8  106   6.353   3.478   2.256
+    6G5E     N9  107   6.368   3.590   2.173
+    6G5E    N11  108   6.485   3.623   2.353
+    6G5E    C17  109   6.519   3.734   2.568
+    6G5E    S18  110   6.498   3.829   2.176
+    6G5E    F19  111   6.755   3.642   2.306
+    6G5E    O20  112   6.199   3.392   2.489
+    6G5E    O21  113   6.465   3.175   2.819
+   4.09123   4.09123   4.09123