Molecular BiologybioRxivPreprint
Enabling the execution of large scale workflows for molecular dynamics simulations
Pau Andrio, Cristian Ramon-Cortes, Javier Conejero…·Rosa M. Badia
The paper presents a workflow management system to enable complex molecular dynamics simulations across different computational platforms and large-scale supercomputing infrastructures.
DOI 10.1101/2021.04.14.439795