number¶

hgana.affinity.number(data_link, T, V)¶

This function calculates the binding affinity \(\Delta G_N\). This is done through a brute force summation of all instances the cyclodextrin is occupied \(N_b\) and how often it is not \(N_u\). These numbers are then used to calculate the binding free energy

\[\Delta G_N=-RT\ln\frac{N_b}{N_u}-RT\ln\frac{V}{V_0}\]

with standard gas constant \(R\), temperature \(T\), simulation box volume \(V\) and standard state volume \(V_0=1.661 \text{nm}^3\).

Parameters:	data_link : string Sampled affinity object T : float Simulated temperature in \(\text{K}\) V : float Simulation box volume in \(\text{m}^3\)
Returns:	dG : dictionary Dictionary containing the binding affinity calculated for the total number of instances. Values are given in \(\frac{\text{kJ}}{\text{mol}}\) kJ/mol and \(\frac{\text{kcal}}{\text{mol}}\) kcal/mol