API reference¶
Binding-Affinity¶
affinity |
All necessary function for analysing the host-guest simulation. |
extract |
Extract structures from COLAVR file for free energy simulations. |
MC-Simulation¶
box.Box(size) |
This class creates a hypothetical simulation box, to which molecules are added. |
mc.MC(box, temp) |
This class run a Monte Carlo algorithm in order to calculate the probability of complex creating between two molecules. |
adsorption.Adsorption([size]) |
This class run calculates adsorption isotherms using the MC algorithm. |