scholarly journals Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models

Soft Matter ◽  
2018 ◽  
Vol 14 (46) ◽  
pp. 9368-9382 ◽  
Author(s):  
Gerhard Jung ◽  
Martin Hanke ◽  
Friederike Schmid
Keyword(s):  
Numerical Integration ◽  
Langevin Dynamics ◽  
Coarse Grained ◽  
System P ◽  
Generalized Langevin Dynamics

The generalized Langevin dynamics (GLD) technique enables the construction and numerical integration of non-Markovian coarse-grained models that perfectly reproduce the dynamics of an underlying atomistic (MD) system.

scholarly journals Correction: Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models

Soft Matter ◽  
2018 ◽  
Vol 14 (48) ◽  
pp. 9973-9974
Author(s):  
Gerhard Jung ◽  
Martin Hanke ◽  
Friederike Schmid
Keyword(s):  
Numerical Integration ◽  
Soft Matter ◽  
Langevin Dynamics ◽  
Generalized Langevin Dynamics

Correction for ‘Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models’ by Gerhard Jung et al., Soft Matter, 2018, DOI: 10.1039/c8sm01817k.

Data-driven coarse-grained modeling of polymers in solution with structural and dynamic properties conserved

Soft Matter ◽  
2020 ◽  
Vol 16 (36) ◽  
pp. 8330-8344
Author(s):  
Shu Wang ◽  
Zhan Ma ◽  
Wenxiao Pan
Keyword(s):  
Structural Properties ◽  
Dynamic Properties ◽  
Data Driven ◽  
Coarse Grained ◽  
System P

We present data-driven coarse-grained (CG) modeling for polymers in solution, which conserves the dynamic as well as structural properties of the underlying atomistic system.

Comparison of rate theories for generalized Langevin dynamics

1991 ◽  
Vol 95 (8) ◽  
pp. 5809-5826 ◽  
Author(s):  
Susan C. Tucker ◽  
Mark E. Tuckerman ◽  
Bruce J. Berne ◽  
Eli Pollak
Keyword(s):  
Langevin Dynamics ◽  
Generalized Langevin Dynamics

Implicit-solvent coarse-grained modeling for polymer solutions via Mori-Zwanzig formalism

Soft Matter ◽  
2019 ◽  
Vol 15 (38) ◽  
pp. 7567-7582 ◽  
Author(s):  
Shu Wang ◽  
Zhen Li ◽  
Wenxiao Pan
Keyword(s):  
Polymer Solutions ◽  
Dynamic Properties ◽  
Coarse Graining ◽  
Coarse Grained ◽  
Implicit Solvent ◽  
Bottom Up ◽  
System P

We present a bottom-up coarse-graining (CG) method to establish implicit-solvent CG modeling for polymers in solution, which conserves the dynamic properties of the reference microscopic system.

Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study

2019 ◽  
Vol 21 (24) ◽  
pp. 13258-13267 ◽  
Author(s):  
Jian-Bo Wu ◽  
Shu-Jia Li ◽  
Hong Liu ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Reaction Kinetics ◽  
Dynamic Behavior ◽  
Coarse Grained ◽  
Exchange Reactions ◽  
Dynamics Model ◽  
System P ◽  
Intrinsic Mechanism ◽  
Kinetics Of

We used the hybrid molecular dynamics–Monte Carlo (MD–MC) algorithm to establish a molecular dynamics model that can accurately reflect bond exchange reactions, and reveal the intrinsic mechanism of the dynamic behavior of the vitrimer system.

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