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

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4901303· OSTI ID:1224305
 [1];  [2]
  1. Department of Mechanical and Aerospace Engineering, University of California, Davis, California 95616, USA, Department of Mathematics, University of California, Davis, California 95616, USA
  2. 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
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Sponsoring Organization:
USDOE
Grant/Contract Number:
NE0000536000
OSTI ID:
1224305
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 141 Journal Issue: 19; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 23 works
Citation information provided by
Web of Science

References (20)

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

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