Update 0.2 to “pysimm: A python package for simulation of molecular systems”
Alexander G. Demidov,
Michael E. Fortunato,
Coray M. Colina
Affiliations
Alexander G. Demidov
Department of Chemistry, University of Florida, Gainesville FL 32611, United States
Michael E. Fortunato
Department of Chemistry, University of Florida, Gainesville FL 32611, United States
Coray M. Colina
Department of Chemistry, University of Florida, Gainesville FL 32611, United States; Department of Materials Science and Engineering and Nuclear Engineering, University of Florida, Gainesville, FL 32611, United States; Corresponding author at: Department of Chemistry, University of Florida, Gainesville, FL 32611, USA.
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 simulations
