A molecular dynamics simulation of a water droplet by the implicit-Euler/Langevin
scheme
Abstract:
Results are presented from potential energy minimization of water clusters and from molecular dynamics and
Monte Carlo simulations of a liquid water droplet model. A new method for molecular dynamics-the
implicit-Euler/Langevin scheme-is used in combination with a truncated Newton minimizer for potential
energy functions. Structural and thermodynamic properties are reported for the scheme (with time steps of 5 and
10 fs), compared to a standard explicit formulation
(with Dt=1 fs), to a Monte Carlo simulation, and to
available experimental data. Results demonstrate that the implicit scheme is computationally feasible for
large-scale biomolecular simulations, and that the droplet model can reasonably reproduce general structural
features of liquid water. Results also show that the desired behavior is obtained from the implicit formulation:
stability over large time steps, and effective damping of the high-frequency vibrational modes. Thus, major
``bulk'' properties of the system of interest may be observed more rapidly.