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

Read Me First!

It is worth understanding the two main files used by Dissolve and their respective purposes.

The input file describes the contents and behaviour of a simulation - i.e. the forcefield and species, how configurations should be built, and what should be done to (or calculated from) those configurations. This is the file created and saved by the Dissolve GUI as you set up your simulation.

When you finally run your simulation - i.e. ask Dissolve to do what you’ve described in the input file - it will generate a restart file with a .restart suffix. This file contains all the output generated from running your simulation - as a minimum this contains the current coordinates of any configurations, but also output from modules (radial distribution functions, structure factors, analyses quantities etc.), pair potential modifications, and certsin “system” values (timing information for modules, and the current iteration number).

The restart file should be considered quite precious as it is used by Dissolve to begin a simulation “from where it left off” if, for instance, your computer gets turned off, you need to go back to a previous “good” point in time, or (Heaven forbid) Dissolve crashes. Feel free to take copies of the restart file whenever you like. Better safe than sorry.

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.

Beginner’s Guide

Bulk Silica
Creating and refining an atomic glass

Liquid Water
Analysing a simple liquid

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

Last modified April 23, 2024: Update release notes. (70ff745)