OpenFreeEnergy / cinnabar

Package for consistent reporting of relative free energy results
MIT License
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Effect of centralizing #75

Open djhuggins opened 1 year ago

djhuggins commented 1 year ago

For plotting, when centralizing is set to true, both experimental and predicted dG values are centered around 0.

plotting.plot_DGs(network.graph,method_name='openfe',target_name='name',filename=f'test_DGs.png',centralizing=True)

When centralizing is set to false, experimental dG values have their correct absolute value but predicted dG values are centered around 0.

plotting.plot_DGs(network.graph,method_name='openfe',target_name='name',filename=f'test_DGs.png',centralizing=False)

How can one get both experimental and predicted dG values to be plotted at their true absolute value?