Examples

Here you can find various usage examples, tutorials, and step-by-step walkthroughs for Dissolve.

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 March 10, 2023: Web docs styling (#1350) (43924dc)