Data Correction
GudrunN & GudrunX
Gudrun is a the main data reduction program used for the processing and correction of total scattering data, and is written and maintained by Alan Soper. It comes in two flavours:
- GudrunN is used for correcting neutron diffraction data taken (primarily) on SANDALS, NIMROD, and GEM, taking the raw data and generating the experimental structure factor
- GudrunX is used for correcting x-ray diffraction data, for example that taken on the group's XRD instruments
See the main main Gudrun page for more information, manuals, downloads, and learning resources.
GemSQRaw & IntMer
Gemsqraw and Intmer are programs for the data reduction of GEM data for disordered systems. These programs are maintained by Alex Hannon.
GudPy
GudPy is a replacement user interface for Gudrun_GUI written by Jared Swift and offers a modern user interface with integrated plotting and enhanced workflows for data processing.
Installers for GudPy can be found on GitHub, along with the source code.
Data Modelling
Empirical Potential Structure Refinement (EPSR)
EPSR is a Monte Carlo based modelling program that allows the reconstruction of a 3D model of the system under study, inputting information from the diffraction data in an iterative way. Once a suitable fit to the experimental data has been obtained, the underlying atomic model can then be probed for the structural properties of interest, either within EPSR itself or via external programs such as those in dlputils (see below in Structural Editing / Analysis).
See the main EPSR page for more information, manuals, downloads, and learning resources.
Dissolve
Dissolve builds on the success of EPSR and employs similar techniques, but utilises a full classical forcefield and is extensible to multi-configuration, million-atom simulations.
Project homepage, including manuals, tutorials, and installers for all platforms can be found at https://projectdissolve.com.
Source code for the project is hosted on GitHub.
MuSSIC
The Multiscale Simulation Scattering Intensity Calculator (MuSSIC) is a tool to calculate neutron-weighted structure factors from coarse-grained simulation trajectories. Source code, user guide and documentation for the project is hosted on GitHub.
EPSRgui
A graphical user interface is now available for EPSR in the form of EPSRgui, written by Sam Callear. Downloads for this can be found on the main EPSR page. Please note that EPSRgui is no longer supported by the group, and that EPSR26 comes with its own GUI.
Other Software
RMCProfile is a Reverse Monte Carlo based modelling program that allows the reconstruction of a 3D model of the system under study, which fits the experimental data. It’s best suited for glasses and disorder in crystalline systems.
PDFfit is a program for the full profile structural least square refinement of the atomic pair distribution function (PDF). It’s best suited for glasses and disorder in crystalline systems.
Structure Editing / Analysis
Aten - Atomic Configuration Editor & Visualiser
Aten is a graphical and CLI editor for atomic configurations such as those used by, and generated from, EPSR. Setting up complex starting configurations for EPSR and other codes can be performed with Aten, and suitable input files saved from therein.
Aten is maintained by Tristan Youngs. The full user manual, examples, and downloads can be found at https://github.com/trisyoungs/aten.
dlputils - Calculation of Structural Properties
dlputils is a suite of small Fortran codes for the calculation of structural and dynamic properties from molecular dynamics simulation trajectories. It was written to be compatible with the output of DL_POLY but provides utilities to convert simple appended xyz files (such as those generate by EPSR) into DL_POLY format and hence is applicable to the output of other codes. dlputils offers an alternative method to extracting structural information from the results of EPSR refinement.
dlputils is maintained by Tristan Youngs. The full user manual, examples, and downloads can be found at https://github.com/trisyoungs/dlputils.
