Study reveals flaw in long-accepted approximation used in water simulations
May 06, 2024
May 06, 2024
OAK RIDGE, Tennessee, May 6 -- The U.S. Department of Energy's Oak Ridge National Laboratory issued the following news release:
Computational scientists at the Department of Energy's Oak Ridge National Laboratory have published a study in the Journal of Chemical Theory and Computation that questions a long-accepted factor in simulating the molecular dynamics of water: the 2 femtosecond (one quadrillionth of a second) time step. The femtosecond is a timescale used by scientists to me . . .
Computational scientists at the Department of Energy's Oak Ridge National Laboratory have published a study in the Journal of Chemical Theory and Computation that questions a long-accepted factor in simulating the molecular dynamics of water: the 2 femtosecond (one quadrillionth of a second) time step. The femtosecond is a timescale used by scientists to me . . .