(Q38422997)

3 September 2017

title

A test of systematic coarse-graining of molecular dynamics simulations: thermodynamic properties (English)

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3 September 2017

4

L Gary Leal

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3 September 2017

Chia-Chun Fu

1

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3 September 2017

Pandurang M Kulkarni

series ordinal

2

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3 September 2017

M Scott Shell

series ordinal

3

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3 September 2017

language of work or name

English

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publication date

1 October 2012

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Journal of Chemical Physics

3 September 2017

published in

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3 September 2017

volume

137

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3 September 2017

issue

16

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3 September 2017

page(s)

164106

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Multiscale modeling of emergent materials: biological and soft matter

3 September 2017

cites work

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21 January 2018

1 reference

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21 January 2018

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Representability problems for coarse-grained water potentials.

21 January 2018

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Mapping atomistic simulations to mesoscopic models: a systematic coarse-graining procedure for vinyl polymer chains

21 January 2018

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Generalized Yvon-Born-Green theory for molecular systems

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The multiscale coarse-graining method. V. Isothermal-isobaric ensemble

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The relative entropy is fundamental to multiscale and inverse thermodynamic problems

21 January 2018

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Relative entropy as a universal metric for multiscale errors

21 January 2018

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The multiscale coarse-graining method. III. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation

21 January 2018

1 reference

A novel algorithm for creating coarse-grained, density dependent implicit solvent models

21 January 2018

1 reference

The multiscale coarse-graining method: assessing its accuracy and introducing density dependent coarse-grain potentials

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1 reference

Effective potentials between nanoparticles in suspension.

21 January 2018

1 reference

Mesoscale modeling of complex binary fluid mixtures: towards an atomistic foundation of effective potentials

21 January 2018

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Modeling experimental data in a Monte Carlo simulation

21 January 2018

1 reference

Multiscale coarse-graining and structural correlations: connections to liquid-state theory

21 January 2018

1 reference

Mesoscale model of polymer melt structure: self-consistent mapping of molecular correlations to coarse-grained potentials.

21 January 2018

1 reference

Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly.

21 January 2018

1 reference

Direct construction of mesoscopic models from microscopic simulations

21 January 2018

1 reference

The fluctuation-dissipation theorem

21 January 2018

1 reference

Multiscale coarse graining of liquid-state systems

21 January 2018

1 reference

Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures

21 January 2018

1 reference

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

21 January 2018

1 reference

Effective thermostat induced by coarse graining of simple point charge water

21 January 2018

1 reference

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

21 January 2018

1 reference

Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4759463

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3 September 2017

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