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

Constant Temperature ◽

Constant Pressure ◽

Constant Energy ◽

Energy Constant ◽

Atomic Liquids ◽

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 ◽

Constant Temperature ◽

Constant Pressure ◽

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

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 ◽

Constant Temperature ◽

Constant Pressure ◽

Temperature Constant ◽

ChemInform Abstract: Structure of Solid t-Butyl Cyanide: A Study by Means of Constant-Temperature, Constant-Pressure, Molecular-Dynamics Simulations

ChemInform ◽

10.1002/chin.198809053 ◽

1988 ◽

Vol 19 (9) ◽

Author(s):

M. FERRARIO ◽

M. L. KLEIN ◽

I. R. MCDONALD

Keyword(s):

Molecular Dynamics ◽

Constant Temperature ◽

Constant Pressure ◽

Abstract Structure ◽

Temperature Constant ◽

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

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 ◽

Constant Pressure ◽

Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure

10.1063/1.4825247 ◽

2013 ◽

Vol 139 (16) ◽

pp. 164106 ◽

Cited By ~ 79

Author(s):

Ross A. Lippert ◽

Cristian Predescu ◽

Douglas J. Ierardi ◽

Kenneth M. Mackenzie ◽

Michael P. Eastwood ◽

...

Keyword(s):

Molecular Dynamics ◽

Constant Temperature ◽

Efficient Integration ◽

Temperature And Pressure ◽

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

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 ◽

Surface Area ◽

Lipid Bilayers ◽

Constant Pressure ◽

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 ◽

Constant Pressure ◽

Unit Cell ◽

Protein Crystal ◽

Volume Relaxation ◽

Unit Cells ◽

Dynamics Simulations ◽

Crystal Volume

Achieving constant pressure in molecular-dynamics simulations with constraint methods

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 ◽

Constant Pressure ◽

Constant temperature molecular dynamics simulations of Si(100) and Ge(100): Equilibrium structure and short‐time behavior

10.1063/1.461968 ◽

1992 ◽

Vol 96 (4) ◽

pp. 3240-3250 ◽

Cited By ~ 39

Author(s):

Paul C. Weakliem ◽

Emily A. Carter

Keyword(s):

Molecular Dynamics ◽

Constant Temperature ◽

Equilibrium Structure ◽

Time Behavior ◽

Dynamics Simulations ◽

Short Time

Multi-constraints in constant temperature molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2007.03.054 ◽

2007 ◽

Vol 439 (1-3) ◽

pp. 219-223 ◽

Cited By ~ 1

Author(s):

Wenfei Zhang

Keyword(s):

Molecular Dynamics ◽

Constant Temperature ◽