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view test-data/lig.gro @ 5:2b19cec3cca9 draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1
author chemteam
date Mon, 24 Oct 2022 22:26:54 +0000
parents a5afe283962d
children
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base_GMX.gro created by acpype (v: 2019-11-07T23:16:00CET) on Fri Mar 20 14:38:01 2020
 21
    1  G5E   C1    1   6.456   3.250   2.707
    1  G5E   C2    2   6.330   3.283   2.656
    1  G5E   C3    3   6.321   3.361   2.541
    1  G5E   C7    4   6.426   3.498   2.362
    1  G5E  C10    5   6.449   3.677   2.236
    1  G5E  C12    6   6.570   3.684   2.448
    1  G5E  C13    7   6.707   3.692   2.422
    1  G5E  C14    8   6.793   3.751   2.516
    1  G5E  C15    9   6.742   3.801   2.635
    1  G5E  C16   10   6.605   3.793   2.661
    1  G5E   C4   11   6.438   3.406   2.478
    1  G5E   C5   12   6.564   3.375   2.531
    1  G5E   C6   13   6.572   3.297   2.645
    1  G5E   N8   14   6.353   3.478   2.256
    1  G5E   N9   15   6.368   3.590   2.173
    1  G5E  N11   16   6.485   3.623   2.353
    1  G5E  C17   17   6.519   3.734   2.568
    1  G5E  S18   18   6.498   3.829   2.176
    1  G5E  F19   19   6.755   3.642   2.306
    1  G5E  O20   20   6.199   3.392   2.489
    1  G5E  O21   21   6.465   3.175   2.819
   11.88000    13.08400    12.91800