Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations

Paul F. Batcho; David A. Case; Tamar Schlick

doi:10.1063/1.1389854

Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.1389854 ◽

2001 ◽

Vol 115 (9) ◽

pp. 4003-4018 ◽

Cited By ~ 139

Author(s):

Paul F. Batcho ◽

David A. Case ◽

Tamar Schlick

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Multiple Time ◽

Time Step ◽

Particle Mesh Ewald ◽

Multiple Time Step ◽

Dynamics Simulations

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Erratum: “Efficient multiple-time-step integrators with distance-based force splitting for particle-mesh-Ewald molecular dynamics simulations” [J. Chem. Phys. 116, 5971 (2002)]

The Journal of Chemical Physics ◽

10.1063/1.1487820 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1927-1927

Author(s):

X. Qian ◽

T. Schlick

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Chem Phys ◽

Multiple Time ◽

Time Step ◽

Particle Mesh Ewald ◽

Multiple Time Step ◽

Dynamics Simulations

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Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(200002)21:3<201::aid-jcc4>3.0.co;2-# ◽

2000 ◽

Vol 21 (3) ◽

pp. 201-217 ◽

Cited By ~ 8

Author(s):

Masaaki Kawata ◽

Masuhiro Mikami

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Fast Multipole Method ◽

Multiple Time ◽

Computationally Efficient ◽

Time Step ◽

Particle Mesh Ewald ◽

Multiple Time Step ◽

Ewald Method ◽

Dynamics Simulations

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Efficient multiple-time-step integrators with distance-based force splitting for particle-mesh-Ewald molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.1458542 ◽

2002 ◽

Vol 116 (14) ◽

pp. 5971-5983 ◽

Cited By ~ 33

Author(s):

Xiaoliang Qian ◽

Tamar Schlick

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Multiple Time ◽

Time Step ◽

Particle Mesh Ewald ◽

Multiple Time Step ◽

Dynamics Simulations

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Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199810)19:13<1534::aid-jcc10>3.0.co;2-i ◽

1998 ◽

Vol 19 (13) ◽

pp. 1534-1552 ◽

Cited By ~ 20

Author(s):

Helmut Grubm�ller ◽

Paul Tavan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Multiple Time ◽

Time Step ◽

Multiple Time Step ◽

Dynamics Simulations

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Multiple Time Step Methods and an Improved Potential Function for Molecular Dynamics Simulations of Molecular Liquids

Computer Modeling of Matter - ACS Symposium Series ◽

10.1021/bk-1978-0086.ch013 ◽

1978 ◽

pp. 144-158 ◽

Cited By ~ 26

Author(s):

W. B. STREETT ◽

D. J. TILDESLEY ◽

G. SAVILLE

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Potential Function ◽

Multiple Time ◽

Molecular Liquids ◽

Time Step ◽

Multiple Time Step ◽

Dynamics Simulations

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A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01189 ◽

2018 ◽

Vol 14 (6) ◽

pp. 2834-2842 ◽

Cited By ~ 8

Author(s):

Elisa Liberatore ◽

Rocco Meli ◽

Ursula Rothlisberger

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Multiple Time ◽

Time Step ◽

Multiple Time Step ◽

Dynamics Simulations

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Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm

The Journal of Chemical Physics ◽

10.1063/1.471067 ◽

1996 ◽

Vol 104 (8) ◽

pp. 3003-3012 ◽

Cited By ~ 54

Author(s):

Piero Procacci ◽

Massimo Marchi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Multiple Time ◽

Time Step ◽

Ewald Sum ◽

Multiple Time Step ◽

Step Algorithm ◽

Dynamics Simulations

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A multiple time-step method for molecular dynamics simulations of fluids of chain molecules

Journal of Computational Physics ◽

10.1016/0021-9991(84)90042-1 ◽

1984 ◽

Vol 53 (2) ◽

pp. 289-298 ◽

Cited By ~ 33

Author(s):

R.D Swindoll ◽

J.M Haile

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Multiple Time ◽

Step Method ◽

Time Step ◽

Chain Molecules ◽

Multiple Time Step ◽

Dynamics Simulations ◽

Time Step Method

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Corrigendum to “Acceleration of the canonical molecular dynamics simulation by the particle mesh Ewald method combined with the multiple time-step integrator algorithm”

Chemical Physics Letters ◽

10.1016/s0009-2614(99)01408-6 ◽

2000 ◽

Vol 317 (3-5) ◽

pp. 515 ◽

Cited By ~ 2

Author(s):

Masaaki Kawata ◽

Masuhiro Mikami

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Multiple Time ◽

Time Step ◽

Particle Mesh Ewald ◽

Multiple Time Step ◽

Ewald Method

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Acceleration of the canonical molecular dynamics simulation by the particle mesh Ewald method combined with the multiple time-step integrator algorithm

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00930-6 ◽

1999 ◽

Vol 313 (1-2) ◽

pp. 261-266 ◽

Cited By ~ 4

Author(s):

Masaaki Kawata ◽

Masuhiro Mikami

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Multiple Time ◽

Time Step ◽

Particle Mesh Ewald ◽

Multiple Time Step ◽

Ewald Method

Download Full-text