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update.sh

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  • test.gro 473 B
    MD of 2 waters, t= 4.2
        6
        1WATER  OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
        1WATER  HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
        1WATER  HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180
        2WATER  OW1    4   1.275   0.053   0.622  0.2519  0.3140 -0.1734
        2WATER  HW2    5   1.337   0.002   0.680 -1.0641 -1.1349  0.0257
        2WATER  HW3    6   1.326   0.120   0.568  1.9427 -0.8216 -0.0244
       1.82060   1.82060   1.82060