A molecular dynamics simulation of a water droplet by the implicit-Euler/Langevin scheme

Tamar Schlick, Samuel Figueroa, Mihaly Mezei

Research output: Contribution to journalArticlepeer-review

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 Δt = 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.

Original languageEnglish (US)
Pages (from-to)2118-2129
Number of pages12
JournalThe Journal of Chemical Physics
Volume94
Issue number3
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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