Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables.

Silvina Caíno-Lores Michel A. Cuendet Jack Marquez Ekaterina D. Kots Trilce Estrada Ewa Deelman Harel Weinstein Michela Taufer

Published in: PASC (2023)

Keyphrases

metadata

operating system

data analysis