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view test-data/base_GMX.gro @ 10:75cf92df2580 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit aa5e1ad9fb06855dddc66b6cdfa2e5724c251c53"
author chemteam
date Wed, 14 Jul 2021 11:28:29 +0000
parents a0099ea2ef8b
children
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base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019
 22
    1  JZ4   C4    1   0.079   0.137   0.220
    1  JZ4   C7    2   0.660   0.042   0.244
    1  JZ4   C8    3   0.732   0.091   0.136
    1  JZ4   C9    4   0.665   0.133   0.022
    1  JZ4  C10    5   0.525   0.126   0.016
    1  JZ4  C11    6   0.521   0.034   0.238
    1  JZ4  C12    7   0.451   0.077   0.124
    1  JZ4  C13    8   0.300   0.067   0.120
    1  JZ4  C14    9   0.231   0.148   0.230
    1  JZ4  OAB   10   0.460   0.167  -0.097
    1  JZ4    H   11   0.032   0.193   0.301
    1  JZ4   H1   12   0.047   0.033   0.227
    1  JZ4   H2   13   0.043   0.178   0.125
    1  JZ4   H3   14   0.712   0.009   0.334
    1  JZ4   H4   15   0.840   0.097   0.141
    1  JZ4   H5   16   0.722   0.171  -0.062
    1  JZ4   H6   17   0.466  -0.006   0.324
    1  JZ4   H7   18   0.273  -0.039   0.128
    1  JZ4   H8   19   0.262   0.100   0.023
    1  JZ4   H9   20   0.260   0.253   0.223
    1  JZ4  H10   21   0.262   0.113   0.329
    1  JZ4  H11   22   0.526   0.196  -0.162
   16.16600     5.85200     9.92000