A molecular dynamics simulation of a water droplet by the implicit-Euler/Langevin
scheme
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 t=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 implicit formulation: stability
over large timesteps, and effective damping of the high-frequency vibrational
modes. Thus, major "bulk" properties of the system of interest may be observed
more rapidly.
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