{ "cells": [ { "cell_type": "markdown", "id": "d62aac6f-f4dd-46f6-8b2d-c092d3b6bf38", "metadata": {}, "source": [ "# Methodology\n", "\n", "The aim of investigating the mean-squared displacements as a function of timestep is to fit a straight line and therefore obtain a estimate of the infinite timescale diffusion coefficient. \n", "This might seem like a straight forward concept, however, for a real simulation, with a limited number of atoms and simulation length, the observed value of the diffusion coefficient will vary upon repetition of a given simulation.\n", "`kinisi` is a Python library that is capable of: \n", "