Design and Implementation of pyPRISM: A Polymer Liquid-State Theory Framework
Tyler B. Martin, Thomas E. Gartner, Ronald L. Jones, Chad R. Snyder, Arthi Jayaraman
Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial- correlations, thermodynamics, and structure of liquid- like polymer systems and macromolecular materials. Here, we describe the code structure, implementation, and usage of a Python-based, open-source framework, pyPRISM, for conducting PRISM theory calculations. pyPRISM pro- vides data structures, functions, and classes that streamline predictive PRISM calculations and can be extended for use in other tasks such as the coarse- graining of atomistic simulation force-fields or the modeling of experimental scattering data. The goal of providing this framework is to reduce the barrier to correctly and appropriately using PRISM theory and to provide a platform for rapid calculations of the structure and thermodynamics of polymeric fluids and nanocomposites.
PROC. OF THE 17th PYTHON IN SCIENCE CONF. (SCIPY 2018)
, Gartner, T.
, Jones, R.
, Snyder, C.
and Jayaraman, A.
Design and Implementation of pyPRISM: A Polymer Liquid-State Theory Framework, PROC. OF THE 17th PYTHON IN SCIENCE CONF. (SCIPY 2018), Austin, TX, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925860
(Accessed November 28, 2023)