Achieving constant pressure in molecular-dynamics simulations with constraint methods

Jee-Ching Wang; Kristen A. Fichthorn

doi:10.1063/1.477706

Achieving constant pressure in molecular-dynamics simulations with constraint methods

The Journal of Chemical Physics ◽

10.1063/1.477706 ◽

1998 ◽

Vol 109 (23) ◽

pp. 10138-10141 ◽

Cited By ~ 6

Author(s):

Jee-Ching Wang ◽

Kristen A. Fichthorn

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Pressure ◽

Dynamics Simulations

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Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature

Biophysical Journal ◽

10.1016/s0006-3495(97)78845-3 ◽

1997 ◽

Vol 72 (5) ◽

pp. 2002-2013 ◽

Cited By ~ 1319

Author(s):

O. Berger ◽

O. Edholm ◽

F. Jähnig

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Temperature ◽

Constant Pressure ◽

Dynamics Simulations

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Constant pressure molecular dynamics simulations of the 2D r−12 system: Comparison with isochores and isotherms

The Journal of Chemical Physics ◽

10.1063/1.441905 ◽

1981 ◽

Vol 75 (10) ◽

pp. 5128-5132 ◽

Cited By ~ 62

Author(s):

J. Q. Broughton ◽

G. H. Gilmer ◽

J. D. Weeks

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Pressure ◽

Dynamics Simulations

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Molecular dynamics simulations of gel (LβI) phase lipid bilayers in constant pressure and constant surface area ensembles

The Journal of Chemical Physics ◽

10.1063/1.481085 ◽

2000 ◽

Vol 112 (10) ◽

pp. 4822-4832 ◽

Cited By ~ 70

Author(s):

Richard M. Venable ◽

Bernard R. Brooks ◽

Richard W. Pastor

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Surface Area ◽

Lipid Bilayers ◽

Constant Pressure ◽

Dynamics Simulations

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Molecular dynamics simulations of a double unit cell in a protein crystal: Volume relaxation at constant pressure and correlation of motions between the two unit cells

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.10143 ◽

2002 ◽

Vol 48 (2) ◽

pp. 327-340 ◽

Cited By ~ 14

Author(s):

Regula Walser ◽

Philippe H. Hünenberger ◽

Wilfred F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Pressure ◽

Unit Cell ◽

Protein Crystal ◽

Volume Relaxation ◽

Unit Cells ◽

Dynamics Simulations ◽

Crystal Volume

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Structure of solid t‐butyl cyanide: A study by means of constant‐temperature, constant‐pressure, molecular‐dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.452843 ◽

1987 ◽

Vol 87 (8) ◽

pp. 4823-4828 ◽

Cited By ~ 6

Author(s):

Mauro Ferrario ◽

Michael L. Klein ◽

Ian R. McDonald

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Temperature ◽

Constant Pressure ◽

Temperature Constant ◽

Dynamics Simulations

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Systematic errors in diffusion coefficients from long-time molecular dynamics simulations at constant pressure

The Journal of Chemical Physics ◽

10.1063/5.0008316 ◽

2020 ◽

Vol 153 (2) ◽

pp. 021101 ◽

Cited By ~ 4

Author(s):

Sören von Bülow ◽

Jakob Tómas Bullerjahn ◽

Gerhard Hummer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Diffusion Coefficients ◽

Constant Pressure ◽

Systematic Errors ◽

Long Time ◽

Dynamics Simulations

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Novel molecular dynamics simulations at constant pressure

Molecular Physics ◽

10.1080/00268979200100491 ◽

1992 ◽

Vol 75 (3) ◽

pp. 669-688 ◽

Cited By ~ 21

Author(s):

R.G. Winkler ◽

H. Morawitz ◽

D.Y. Yoon

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Pressure ◽

Dynamics Simulations

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A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids

Molecular Physics ◽

10.1080/00268978400100801 ◽

1984 ◽

Vol 51 (5) ◽

pp. 1243-1252 ◽

Cited By ~ 318

Author(s):

D. Brown ◽

J.H.R. Clarke

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Temperature ◽

Constant Pressure ◽

Constant Energy ◽

Energy Constant ◽

Atomic Liquids ◽

Dynamics Simulations

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Investigations of Nematic-Isotropic Transition by Means of Constant Pressure Molecular Dynamics Simulations

Molecular Simulation ◽

10.1080/08927029608024064 ◽

1996 ◽

Vol 16 (1-3) ◽

pp. 99-105 ◽

Cited By ~ 5

Author(s):

Keiko M. Aoki ◽

Tetsuo Akiyama

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Pressure ◽

Dynamics Simulations

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Constant pressure molecular dynamics simulations of the dodecamers: d(GCGCGCGCGCGC)2 and r(GCGCGCGCGCGC)2

The Journal of Chemical Physics ◽

10.1063/1.471341 ◽

1996 ◽

Vol 104 (15) ◽

pp. 6052-6057 ◽

Cited By ~ 29

Author(s):

Jan Norberg ◽

Lennart Nilsson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Constant Pressure ◽

Dynamics Simulations

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