A Metal Organic Framework

Setting up a metal organic framework system

60 minutes

Summary

In this example we’ll do some baseline comparison between calculated Bragg scattering from a metal organic framework (MOF) and experimental neutron data measured on the NIMROD instrument in 2013.

We’ll go through the steps of importing a crystal structure from a Crystallographic Information File (CIF) file, and setting up a basic simulation so we can compare the calculated structure against some experimental neutron data. The target framework is Cu-BTC (copper(II)-benzene-1,3,5-tricarboxylate, known also as MOF-199, HKUST-1, or Basolite C300) and we’ll use a structure from the Crystallography Open Database - the corresponding CIF file is also included in the example file data for Dissolve.

Preparation

Download the example data archive from the GitHub releases page and unpack it if you haven’t done so already. Alternatively, download the data files listed below and save them to a location of your choice.

CIF file: 7108574.cif
Neutron Data (Empty MOF): Empty-CuBTC.mint01

Save your input file under a sensible name in same directory as the example data

Let's begin

A Metal Organic Framework

Summary

Preparation

Step 1 - Import the CIF

Step 2 - Apply a Forcefield

Step 3 - Set Up the Simulation

Step 4 - Assessing the F(Q)

Step 5 - Assessing the G(r)

Exercises

Exercise 1 - Better Total G(r)

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