Increasing the Efficiency of Ensemble Molecular Dynamics Simulations with Termination of Unproductive Trajectories Identified at Runtime

Published in The Journal of Physical Chemistry A, 2025

Recommended citation: Jack Marquez, Michel A. Cuendet, Silvina Caino-Lores, Trilce Estrada, Ewa Deelman, Harel Weinstein, Michela Taufer. (2025). Increasing the Efficiency of Ensemble Molecular Dynamics Simulations with Termination of Unproductive Trajectories Identified at Runtime. The Journal of Physical Chemistry A. doi:10.1021/acs.jpca.4c05182 https://doi.org/10.1021/acs.jpca.4c05182