Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique

Han Wang; Carsten Hartmann; Christof Schütte; Luigi Delle Site

doi:10.1103/physrevx.3.011018

Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique

Physical Review X ◽

10.1103/physrevx.3.011018 ◽

2013 ◽

Vol 3 (1) ◽

Cited By ~ 41

Author(s):

Han Wang ◽

Carsten Hartmann ◽

Christof Schütte ◽

Luigi Delle Site

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Adaptive Resolution ◽

Dynamics Simulations ◽

Grand Canonical

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Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.5143268 ◽

2020 ◽

Vol 152 (19) ◽

pp. 194104

Author(s):

Maziar Heidari ◽

Kurt Kremer ◽

Ramin Golestanian ◽

Raffaello Potestio ◽

Robinson Cortes-Huerto

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Open Boundary ◽

Adaptive Resolution ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Grand Canonical ◽

Non Equilibrium

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A new algorithm for molecular dynamics simulations in the grand canonical ensemble

Molecular Physics ◽

10.1080/00268979400100334 ◽

1994 ◽

Vol 82 (3) ◽

pp. 439-453 ◽

Cited By ~ 14

Author(s):

Lourdes F. Vega ◽

Katherine S. Shing ◽

Luis F. Rull

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Dynamics Simulations ◽

Grand Canonical

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Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct500201y ◽

2014 ◽

Vol 10 (6) ◽

pp. 2281-2290 ◽

Cited By ~ 38

Author(s):

Sirish Kaushik Lakkaraju ◽

E. Prabhu Raman ◽

Wenbo Yu ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Heterogeneous Environments ◽

Organic Solutes ◽

Chemical Potentials ◽

Dynamics Simulations ◽

Grand Canonical

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3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-019-3929-3 ◽

2019 ◽

Vol 25 (2) ◽

Cited By ~ 5

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Gas Separation ◽

Grand Canonical Monte Carlo ◽

Chitosan Membranes ◽

Dynamics Simulations ◽

Grand Canonical

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Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00687 ◽

2019 ◽

Vol 15 (11) ◽

pp. 5810-5816 ◽

Cited By ~ 3

Author(s):

Christoph K. Jung ◽

Laura Braunwarth ◽

Timo Jacob

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Catalytic Reactions ◽

Dynamics Simulations ◽

Grand Canonical

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Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+–CO2 force field

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2006.07.033 ◽

2007 ◽

Vol 99 (1-2) ◽

pp. 70-78 ◽

Cited By ~ 45

Author(s):

D.F. Plant ◽

G. Maurin ◽

I. Deroche ◽

P.L. Llewellyn

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Co2 Adsorption ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical ensemble molecular dynamics simulations: Reformulation of extended system dynamics approaches

The Journal of Chemical Physics ◽

10.1063/1.475012 ◽

1997 ◽

Vol 107 (20) ◽

pp. 8594-8610 ◽

Cited By ~ 52

Author(s):

Gillian C. Lynch ◽

B. Montgomery Pettitt

Keyword(s):

Molecular Dynamics ◽

System Dynamics ◽

Molecular Dynamics Simulations ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Extended System ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical molecular dynamics simulations of transport diffusion in geometrically heterogeneous pores

Physical Chemistry Chemical Physics ◽

10.1039/b207843k ◽

2003 ◽

Vol 5 (2) ◽

pp. 369-375 ◽

Cited By ~ 15

Author(s):

Tina Düren ◽

Sven Jakobtorweihen ◽

Frerich J. Keil ◽

Nigel A. Seaton

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Diffusion ◽

Dynamics Simulations ◽

Grand Canonical

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Magnetic nanoFe2O3– incorporated PEBA membranes for CO2/CH4and CO2/N2separation: experimental study and grand canonical Monte Carlo and molecular dynamics simulations

Greenhouse Gases Science and Technology ◽

10.1002/ghg.1846 ◽

2019 ◽

Vol 9 (2) ◽

pp. 306-330 ◽

Cited By ~ 4

Author(s):

Hossein Riasat Harami ◽

Morteza Asghari ◽

Amir H. Mohammadi

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Monte Carlo ◽

Molecular Dynamics Simulations ◽

Grand Canonical Monte Carlo ◽

Dynamics Simulations ◽

Grand Canonical

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Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials

Computational Materials Science ◽

10.1016/j.commatsci.2015.07.046 ◽

2015 ◽

Vol 110 ◽

pp. 20-28 ◽

Cited By ~ 64

Author(s):

Nongnuch Artrith ◽

Alexie M. Kolpak

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Thermal Equilibrium ◽

Dynamics Simulations ◽

Grand Canonical

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