Update 0.2 to “pysimm: A python package for simulation of molecular systems”

An update to the pysimm Python molecular simulation API is presented. A major part of the update is the implementation of a new interface with CASSANDRA — a modern, versatile Monte Carlo molecular simulation program. Several significant improvements in the LAMMPS communication module that allow better and more versatile simulation setup are reported as well. An example of an application implementing iterative CASSANDRA–LAMMPS interaction is illustrated. Keywords: Amorphous polymers, Molecular dynamics simulations, Monte Carlo simulation