Dissolve User Guide

Structure Refinement for Scattering Data

© 2022 Team Dissolve and contributors

  • Dr T. Youngs
  • Dr A. Washington (January 2020 - present)
  • D. Nixon (January 2020 - present)
  • V. Ionica (February 2022 - May 2022)
  • S. Smith (March 2021 - June 2021)
  • E. Devlin (August 2021), C. Green (August 2020 - August 2021), Simona (September 2019 - August 2020), J. Busch (October 2019 - December 2019)
  • Contributions, testing, and guidance from D. T. Bowron, T. F. Headen, S. Gärtner, T.-L. Hughes, and O. Alderman.

Dissolve is a classical simulation code intended to help in analysing experimental scattering (diffraction) measurements through generating representative atomic configurations consistent with supplied reference data. Its primary use is for disordered systems such as those comprised of (or containing) liquids and glasses, but it can be applied to much more complex systems. See What is Dissolve? for more information.

Check out Dissolve on GitHub and contribute if you want to!

An initial publication describing Dissolve and proving consistency with existing methodology is available here:

“Dissolve: next generation software for the interrogation of total scattering data by empirical potential generation”, Mol. Phys., Published online 7th August 2019.


1. Introduction

A brief overview of the purpose of Dissolve

2. Obtaining Dissolve

How to get Dissolve

3. Setting up Dissolve

Constructing a simulation to do what you want

4. Running Dissolve

Invoking Dissolve to do your bidding

5. Input File Reference

Dissolve’s main input file explained

6. Output Files

Basic output files written by Dissolve

7. Modules

Descriptions of all modules and their functionality

8. Procedures

Defining procedures to create, analyse, and edit

9. Forcefields

Functional forms and forcefields available in Dissolve

10. Reference

Lists of enumerations etc.

A. Developer Documentation

B. Project Governance

C. Top-Level Roadmap

Broad Roadmap for Dissolve’s Development

Last modified May 24, 2022: Docs 0.9 (#1038) (e200a5976)