Discretization
Scripts that either discretize MD trajectories or that work with discretized trajectories.
Scripts that create discretized trajectories
Create a discrete position trajectory. |
Scripts that process discretized trajectories
Calculate the back-jump probability. |
|
Calculate the back-jump probability resolved with respect to the states in the second discrete trajectory. |
|
Calculate the state survival function using the Kaplan-Meier estimator. |
|
Calculate the state survival function using the Kaplan-Meier estimator resolved with respect to the states in the second discrete trajectory. |
|
Calculate the average lifetime of the states in a discrete trajectory. |
|
Calculate the average lifetime of the states in a discrete trajectory resolved with respect to the states in a second discrete trajectory. |
Plot scripts
Plot on which discrete hexagonal site a compounds resides as function of time and space in a scatter plot. |
|
Plot in which discrete position bin a compounds resides as function of time. |
|
Plot the lifetime autocorrelation function of discrete states as function of lag time. |
|
Plot the lifetime autocorrelation function of discrete states as function of another set of discrete states. |
|
Plot the number of transitions leading into or out of a given state for each frame in a discrete trajectory as function of time. |