hgana.affinity

All necessary function for analysing the host-guest simulation.

Calculation Functions

double_decoupling(temp, dG_hydr, dG_host, …)	Calculate the double decoupling free enthalpy difference according to
number(data_link, T, V)	This function calculates the binding affinity \(\Delta G_N\).
sample(file_link, out_link[, conditions])	This function samples the bound and unbound instance of a molecule and cyclodextrin.
time(data_link, T, V, dt[, len_frame, is_std])	This function calculates the binding affinity \(\Delta G_T\).

Visualization

plot_time(link_colvar, com[, dt, kwargs])

This function plots the bound and unbound instances over time for a given spatial bound cutoff.