Work

PolyLattice: A Reproducible Structure Generator for Crosslinked Polymers

Year: 2026

Type: software

Abstract: First tagged release of PolyLattice, corresponding to the version used in: A. F. Ordorica, A. M. O. Mohamed, N. C. Craven, P. T. Cummings and C. McCabe, "PolyLattice: A Reproducible Structure Generator for Crosslinked Polymers" Deterministic construction of crosslinked polymer structures for MD and MC simulations, built on mBuild and the MoSDeF suite. Includes worked examples for PVA crosslinked with glutaraldehyde, dimethylolurea and maleic acid, and for BADGE/MHHPA, EPON-862/DETDA and TETA/TMC systems.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.21443342

Authors: Ordorica, A. F., Mohamed, A. M. O., Craven, N. C., Cummings, P. T., McCabe, C.

Institutions: Vanderbilt University, Heriot-Watt University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7169727923

Cites:

Cited by:

Related to: 10