Welcome to SwiftPol’s documentation!

About SwiftPol

A polymer sample contains a natural degree of variation in its structure and non-uniformity between its chains, which is often disregarded in MD systems.

SwiftPol uses a statistical approach to build polydisperse polymer systems, allowing for a more realistic representation of polymer systems in MD.

SwiftPol.build.polymer_system takes as an input:

• The simplified molecular-input line-entry system (SMILES) string of all co-monomers.

• Values of the target average properties of the ensemble: monomer % composition (for copolymers), length, number of chains, blockiness (for blocky copolymers), terminals, residual monomer.

• Reaction SMARTS which describes the polymerization reaction associated with their polymer chemistry.

…and builds a polydisperse chain ensemble.

above - A 3D representation of a polydisperse polymer system built with SwiftPol. PolyPly used for generating 3D configuration.

Contents:

• Getting Started with Swiftpol
  • Installation
  • Installing With a Docker Container
  • Basic Usage
  • Contributing
  • Support
  • License
• swiftpol
• swiftpol.build
  • build_polymer()
  • build_linear_copolymer()
  • PDI()
  • blockiness_gen()
  • calculate_box_components()
  • introduce_stereoisomers()
  • swiftpol.build.polymer_system
  • swiftpol.build.polymer_system_from_PDI
• swiftpol.parameterize
  • charge_polymer()
  • charge_openff_polymer()
  • forcefield_with_charge_handler()

Indices and tables

• Index

• Module Index

• Search Page