Analysis Modules
Calculate properties of interest from configurations
7. Modules
Descriptions of all modules and their functionality
Modules perform most of the interesting and important functionality present within Dissolve, covering methods to move atoms around, calculation of structure factors and radial distribution functions, and the analysis of configurations amongst other things. Multiple modules, run in sequence, go together to form a full simulation that does something useful with your data. Modules exist within layers (often referred to as “processing layers”) defined in the main Dissolve simulation.
Related Sections
Benchmark (Module)
Perform benchmarking on a variety of functions
Compare (Module)
Compare data sets and calculate errors
Correlation Modules
Obtain real- and reciprocal-space structural correlation functions
Evolution Modules
Modules to evolve the coordinates of configurations
Export Modules
Export data from Dissolve
Forcefield Modules
Energy evaluation, force calculation, and forcefield modification
Import Modules
Import data into Dissolve
Optimisation Modules
Modules for minimisation and fitting