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 as a zip or tar.gz 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)