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Computes using a MC simulation the mean first-passage times between every pair of reaction coordinates, given a PMF

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MCKin

Computes using a MC simulation the mean first-passage times between every pair of reaction coordinates, given a PMF

Installation

julia> ] add https://github.com/mcubeg/MCKin
julia> using MCKin

Example (see the example.jl file for details.)

For example, given the following Potential of Mean-Force:

A Monte-Carlo simulation will be performed and return the mean first-passage time from any two points along the reaction coordinate.

For instance, the first mean passage times from the last point of the reaction coordinate to every other point is shown in the plot below:

Or, altenratively, the matrix of all mean first-passage times can be ploted:

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Computes using a MC simulation the mean first-passage times between every pair of reaction coordinates, given a PMF

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