Introduction

Neutron scattering experiments are valuable tools for investigating the structure and dynamics of materials. Computational simulations and modeling plays a crucial role in analyzing and interpreting such experiments, leading to improvements in existing materials and the design of new ones. Atomistic simulations, particularly molecular dynamics (MD) simulations, are increasingly employed for these purposes. However, predicting neutron observables from MD trajectories is a complex process that involves various calculations and transformations, such as mean square displacements, densities of states, velocity and position auto- and cross-correlation functions, and convolutions with instrument parameters, to obtain neutron observables that can be directly compared with experimental data.

Compare Simulation and Experiment Results

Some of these steps have been implemented within MDANSE (Molecular Dynamics Analysis of Neutron Scattering Experiments) [Ref1]. This Python-based application has support with more than ten MD packages, both those employing classical and ab-initio force calculations.

Purpose and Capabilities

MDANSE serves as a versatile toolkit designed to streamline the analysis of molecular dynamics simulations. Its primary objectives are to:

  • Facilitate the visualization and animation of trajectory data.

  • Enable the computation of various properties, including dynamics, infrared, scattering, structural, and thermodynamic properties.

Flexibility and Compatibility

MDANSE offers:

  • A Python-based graphical user interface (GUI) via the MDANSE_GUI package, including a trajectory viewer and a data plotter.

  • Command-line utilities for creating and running MDANSE jobs as Python scripts.

  • Specialised trajectory converters for specific MD engines.

  • A general trajectory converter based on ASE.

Your Guide to MDANSE

This user’s guide provides a detailed overview of MDANSE’s capabilities, along with theoretical background information and installation instructions for three different platforms: Windows, MacOS, and Ubuntu.

Collaboration and Feedback

The authors welcome suggestions, feedback, and bug reports regarding the MDANSE software and this user’s guide, we encourage you to report them. Your feedback is essential in helping us enhance the software and improve the user experience.

GitHub Repository

You can report issues and make suggestions on our GitHub repository. Please visit the following link to access the MDANSE GitHub repository