API reference¶
Sample¶
sample.Sample(system, link_traj, mol[, …]) |
This class samples a trajectory to determine different properties. |
Monte Carlo Sampling¶
model.Model(link) |
This class sets the general parameters which are used to initialize a model. |
model.CosineModel(data_link[, n_diff, n_df, …]) |
This class sets the Cosine Model to calculate the free energy profile and the diffusion profile. |
model.StepModel(data_link[, n_diff, n_df, …]) |
This class sets the Step Model to calculate the free energy profile and the diffusion profile. |
mc.MC() |
This class contains the Monte Carlo part of the diffusion calculation. |
Analysis¶
adsorption |
Analyse adsorption in a pore. |
angle |
Analyse the molecule angle in a pore. |
density |
Analyse density in a pore. |
diffusion |
Analyse diffusion in a pore. |
freeenergy |
Analyse free energy in a pore. |
gyration |
Analyse gyration radius in a pore. |