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

Tamar Schlick, Samuel Figueroa, Mihaly Mezei

Research output: Contribution to journalArticle

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
StatePublished - 1991

Fingerprint

Molecular dynamics
molecular dynamics
Water
Computer simulation
potential energy
Potential energy functions
water
formulations
simulation
Liquids
Vibrational spectra
liquids
Potential energy
newton
Structural properties
vibration mode
Thermodynamic properties
thermodynamic properties
Damping
damping

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A molecular dynamics simulation of a water droplet by the implicit-Euler/Langevin scheme. / Schlick, Tamar; Figueroa, Samuel; Mezei, Mihaly.

In: The Journal of chemical physics, Vol. 94, No. 3, 1991, p. 2118-2129.

Research output: Contribution to journalArticle

@article{08181fc5c104429ca0dd805f80865189,
title = "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 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.",
author = "Tamar Schlick and Samuel Figueroa and Mihaly Mezei",
year = "1991",
language = "English (US)",
volume = "94",
pages = "2118--2129",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "3",

}

TY - JOUR

T1 - A molecular dynamics simulation of a water droplet by the implicit-Euler/Langevin scheme

AU - Schlick, Tamar

AU - Figueroa, Samuel

AU - Mezei, Mihaly

PY - 1991

Y1 - 1991

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0042388997&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0042388997&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0042388997

VL - 94

SP - 2118

EP - 2129

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

ER -