view test-data/minim.gro @ 8:bff4c37097b5 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 07:44:19 +0000
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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