Constant pressure and temperature discrete-time Langevin molecular dynamics

Grønbech-Jensen, Niels; Farago, Oded

doi:10.1063/1.4901303

Title: Constant pressure and temperature discrete-time Langevin molecular dynamics

Authors:

Grønbech-Jensen, Niels ^[1]; Farago, Oded ^[2]

Department of Mechanical and Aerospace Engineering, University of California, Davis, California 95616, USA, Department of Mathematics, University of California, Davis, California 95616, USA
Department of Biomedical Engineering, Ben Gurion University of the Negev, Be'er Sheva 84105, Israel, Ilse Katz Institute for Nanoscale Science and Technology, Ben Gurion University of the Negev, Be'er Sheva 84105, Israel

Publication Date:: Tue Nov 18 00:00:00 EST 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1224305

Grant/Contract Number:: NE0000536000

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 141 Journal Issue: 19; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Grønbech-Jensen, Niels, and Farago, Oded. Constant pressure and temperature discrete-time Langevin molecular dynamics.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4901303.

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                    Grønbech-Jensen, Niels, & Farago, Oded. Constant pressure and temperature discrete-time Langevin molecular dynamics.  United States.  https://doi.org/10.1063/1.4901303

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                    Grønbech-Jensen, Niels, and Farago, Oded. Tue .  
"Constant pressure and temperature discrete-time Langevin molecular dynamics".  United States.  https://doi.org/10.1063/1.4901303.

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@article{osti_1224305,

  title        = {Constant pressure and temperature discrete-time Langevin molecular dynamics},

  author       = {Grønbech-Jensen, Niels and Farago, Oded},

  abstractNote = {},

  doi          = {10.1063/1.4901303},

  journal      = {The Journal of Chemical Physics},

  number       = 19,

  volume       = 141,

  place        = {United States},

  year         = {Tue Nov 18 00:00:00 EST 2014},

  month        = {Tue Nov 18 00:00:00 EST 2014}

}

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Cited by: 23 works

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Works referenced in this record:

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Title: Constant pressure and temperature discrete-time Langevin molecular dynamics

Citation Formats

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules journal, July 1967

Optimized constant pressure stochastic dynamics journal, September 1999

Time’s Arrow for Shockwaves ; Bit-Reversible Lyapunov and “Covariant” Vectors ; Symmetry Breaking journal, May 2013

Equipartition and the Calculation of Temperature in Biomolecular Simulations journal, May 2010

Constant pressure molecular dynamics simulation: The Langevin piston method journal, September 1995

A simple and effective Verlet-type algorithm for simulating Langevin dynamics journal, January 2013

Time-reversible equilibrium and nonequilibrium isothermal-isobaric simulations with centered-difference Stoermer algorithms journal, April 1990

Molecular dynamics with coupling to an external bath journal, October 1984

Crystal Structure and Pair Potentials: A Molecular-Dynamics Study journal, October 1980

Constant pressure molecular dynamics algorithms journal, September 1994

A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble journal, April 2006

A unified formulation of the constant temperature molecular dynamics methods journal, July 1984

Explicit reversible integrators for extended systems dynamics journal, April 1996

Thermostatted molecular dynamics: How to avoid the Toda demon hidden in Nosé-Hoover dynamics journal, September 1995

Simple exact test for well-known molecular dynamics algorithms journal, December 1987

Molecular dynamics simulations at constant pressure and/or temperature journal, February 1980

Application of the G-JF discrete-time thermostat for fast and accurate molecular simulations journal, February 2014

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator journal, May 2010

Stochastic boundary conditions for molecular dynamics simulations of ST2 water journal, March 1984

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
journal, July 1967

Optimized constant pressure stochastic dynamics
journal, September 1999

Time’s Arrow for Shockwaves ; Bit-Reversible Lyapunov and “Covariant” Vectors ; Symmetry Breaking
journal, May 2013

Equipartition and the Calculation of Temperature in Biomolecular Simulations
journal, May 2010

Constant pressure molecular dynamics simulation: The Langevin piston method
journal, September 1995

A simple and effective Verlet-type algorithm for simulating Langevin dynamics
journal, January 2013

Time-reversible equilibrium and nonequilibrium isothermal-isobaric simulations with centered-difference Stoermer algorithms
journal, April 1990

Molecular dynamics with coupling to an external bath
journal, October 1984

Crystal Structure and Pair Potentials: A Molecular-Dynamics Study
journal, October 1980

Constant pressure molecular dynamics algorithms
journal, September 1994

A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble
journal, April 2006

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

Explicit reversible integrators for extended systems dynamics
journal, April 1996

Thermostatted molecular dynamics: How to avoid the Toda demon hidden in Nosé-Hoover dynamics
journal, September 1995

Simple exact test for well-known molecular dynamics algorithms
journal, December 1987

Molecular dynamics simulations at constant pressure and/or temperature
journal, February 1980

Application of the G-JF discrete-time thermostat for fast and accurate molecular simulations
journal, February 2014

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator
journal, May 2010

Stochastic boundary conditions for molecular dynamics simulations of ST2 water
journal, March 1984