Analysis Modules

Calculate properties of interest from configurations

Define and perform a custom analysis routine

Calculate distance distributions and angle maps for A···B···C

Calculate the average atomic coordinates for a particular species

Calculate distance distribution and angle map between oriented sites A and B for A···B···C

Calculate distance distribution and angle map for A–B···C

Calculate angle distributions within molecules

Calculate a site-site distance histogram within molecules

Calculate a three-dimensional spatial distribution function, restricted by axis angles

Calculate a three-dimensional spatial distribution function

Calculate a site-site radial distribution function and associated coordination numbers

Last modified April 23, 2024: Update release notes. (70ff745)