Examples

Here you can find various usage examples, tutorials, and step-by-step walkthroughs for the current release of Dissolve (the latest version being 0.9.6). Examples for earlier versions can be found here.

Instructions

Throughout the examples specific actions to perform in the GUI are given in banners with blue markers as follows:

  • Interact with a particular control in the GUI

Click on the NeutronSQ module to select it

  • Select a menu item

File ⇨ New

  • Move to a specific tab

Go to the Refine (EPSR) tab

  • Open a specific settings group

Open the Control settings group

  • Edit / change a particular value

Set the Temperature to 323 K

  • Use a specific hotkey

Ctrl-F

Additional details for any particular action are provided in sub-banners like so:

File ⇨ Save As…

Save the input file under the name test.txt

Tips and warnings are also highlighted where relevant:

Tip - Provides a helpful bit of extra advice

Warning - Brings something potentially important to your attention

Associated Data Files

Relevant data as well as fully-constructed input files (for reference) can be downloaded as a zip or tar.gz from the releases page. Alternatively, you can download individual files from the main GitHub repo.

Starting Out

The following examples represent fully-explained, detailed step-by-step instructions suitable for absolute beginners to Dissolve and/or total scattering analysis.

Argon
Beginner’s Guide

Bulk Silica
Creating and refining an atomic glass

Liquid Water
Analysing a simple liquid

Benzene
Investigations into the archetypal aromatic

Intermediate Examples

Examples with less detailed instructions, suitable for users who have completed a few of the starting out examples. Some include follow-on exercises for the reader to challenge your use / knowledge of Dissolve.

An Ionic Liquid
The ionic liquid 1-ethyl-3-methylimidazolium acetate

Framework Systems
Creating and simulating a periodic metal organic framework

Usage Examples

Shorter tutorials on how to use a specific aspect of Dissolve, or make the most of particular capability.

Importing from LigParGen
Using the LigParGen service to obtain species forcefields

Dissolve as a Post-Processor
Using Dissolve as a post-processing tool for external data


Beginner's Guide - Argon

Step-by-step set up of a simple simulation, recommended for first-time users of the code

Bulk Silica

Liquid Water

Structure of liquid water at 298 K, refining against three isotopically-labelled neutron datasets

A Simple Aromatic

Structure of liquid benzene from isotopic neutron data

Ionic Liquid (EMIM-OAc)

The ionic liquid 1-ethyl-3-imidazolium acetate

A Metal Organic Framework

Setting up a metal organic framework system

LigParGen Forcefields

Importing data from the LigParGen service

Post Processing

Using Dissolve as a post-processor

Legacy Examples (version 0.8)

Usage examples for version 0.8.X of Dissolve

Last modified June 15, 2022: Examples - 0.9.1 part 2 (#1127) (0f26f4062)