Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...
A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molec...
Peridynamics (PD) is a continuum theory that employs a nonlocal model to describe material properties. In this context, nonlocal means that continuum points separated by a finite ...
Michael L. Parks, Richard B. Lehoucq, Steven J. Pl...
— This paper presents Salsa, a novel, decentralized and asynchronous realization of the “replica exchange” algorithm for simulating the structure, function, folding, and dyna...
Li Zhang, Manish Parashar, Emilio Gallicchio, Rona...
—Molecular dynamics simulation based on discrete event simulation (DMD) is emerging as an alternative to time-step driven molecular dynamics (MD). DMD uses simplified discretize...
Martin C. Herbordt, Md. Ashfaquzzaman Khan, Tony D...