### 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 language | English (US) |
---|---|

Pages (from-to) | 2118-2129 |

Number of pages | 12 |

Journal | The Journal of chemical physics |

Volume | 94 |

Issue number | 3 |

State | Published - 1991 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of chemical physics*,

*94*(3), 2118-2129.

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

Research output: Contribution to journal › Article

*The Journal of chemical physics*, vol. 94, no. 3, pp. 2118-2129.

}

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 -