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BranniganLab / density_threshold_affinity

Scripts to Assist Density Threshold Affinity Analysis - a method for obtaining free energies of protein-lipid binding. Originally described in: https://pubs.aip.org/aip/jcp/article/154/18/185102/200265/Spontaneous-lipid-binding-to-the-nicotinic and subsequently refined in: https://doi.org/10.1016/bs.mie.2024.03.008
https://doi.org/10.1016/bs.mie.2024.03.008
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notebook does not calculate delta G #62

Open JesseSandberg opened 2 months ago

JesseSandberg commented 2 months ago

At present, the user needs to do it by hand based on the Punocc values that the nb reports

JesseSandberg commented 2 months ago

There is actually a get_dg proc defined in site_distributions but it isn't used anywhere in the nb