Showing 4 results for Researcher: Dilip N. Asthagiri
July 9, 2025
6 MIN READ
More than a year ago, ORNL computational scientists raised concerns about the accuracy of using a 2-femtosecond time step in liquid water simulations. A new study confirms and deepens those concerns, revealing even greater potential for error than previously thought.
May 13, 2024
5 MIN READ
When scientists pushed the world’s fastest supercomputer to its limits, they found those limits stretched beyond even their biggest expectations. In the latest milestone, a team of engineers and scientists used Frontier to simulate a system of nearly half a trillion atoms — the largest system ever modeled and more than 400 times the size of the closest competition.
May 6, 2024
9 MIN READ
Plans to unite the capabilities of two cutting-edge technological facilities funded by the Department of Energy’s Office of Science promise to usher in a new era of dynamic structural biology. Through DOE’s Integrated Research Infrastructure, or IRI, initiative, the facilities will complement each other’s technologies in the pursuit of science despite being nearly 2,500 miles apart.
May 6, 2024
6 MIN READ
Computational scientists at ORNL have published a study that questions a long-accepted factor in simulating the molecular dynamics of water: the 2 femtosecond time step. According to the team’s findings, using anything greater than a 0.5 femtosecond time step can introduce errors in both the dynamics and thermodynamics when simulating water using a rigid-body description.