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view alchemical_analysis/test-data/Free_energy_change_dF(t).txt @ 2:c1bcdba99bb3 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit eefe89bfcd6c3e98f4e774e508ad0659dcc2f65c"
author chemteam
date Sun, 01 Dec 2019 09:47:35 -0500
parents 453311042f29
children
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   Time (ps)    Forward (kcal/mol)         Time (ps)    Reverse (kcal/mol)
      50.0       6.818 +- 0.423                0.0       4.777 +- 0.174
     100.0       5.623 +- 0.339               50.0       4.274 +- 0.187
     150.0       5.071 +- 0.296              100.0       4.549 +- 0.199
     200.0       5.131 +- 0.265              150.0       4.838 +- 0.216
     250.0       4.806 +- 0.240              200.0       4.562 +- 0.232
     300.0       5.004 +- 0.219              250.0       4.632 +- 0.259
     350.0       4.771 +- 0.202              300.0       4.809 +- 0.286
     400.0       4.852 +- 0.191              350.0       4.657 +- 0.304
     450.0       4.918 +- 0.182              400.0       4.726 +- 0.344
     500.0       4.777 +- 0.174              450.0       4.138 +- 0.463