(1f) Using Python to Standardize and Format Input to Popular Molecular Simulation Software

High performance simulation software often requires the construction of highly formatted and sometime cryptic input that, out of context, can have little or no meaning. The aim of this workshop is to illustrate ways in which the Python scripting language can be used to create a common interface to independent molecular simulation software. User scripts can then be more informative when read as stand alone code. For example, two interfaces to LAMMPS and CASSANDRA, implemented in the open-source Python package pysimm will be demonstrated from an end-user perspective. These working examples will show the utility of this type of coding practice.

Hands-on examples will include building polymer systems in LAMMPS with control over molecular weight distribution, and adsorbing gas molecules in porous polymeric materials using CASSANDRA.