DOI: 10.1039/d6sm00265j ISSN: 1744-683X
PolyRapid: automated high-throughput screening of polymers using a computational workflow
Lois Smith, Samuel Ericson, Vittoria Fantauzzo, Chin Yong, Paola Carbone, Alessandro TroisiA fully automated, adaptive equilibration procedure designed for high-throughput simulations of polymer melts.