Analysis Modules
Calculate properties of interest from configurations
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.
Calculate properties of interest from configurations
Perform benchmarking on a variety of functions
Compare data sets and calculate errors
Obtain real- and reciprocal-space structural correlation functions
Modules to evolve the coordinates of configurations
Export data from Dissolve
Energy evaluation, force calculation, and forcefield modification
Import data into Dissolve
Modules for minimisation and fitting