Evolution equations for open systems and collective variables: Which equation would you like to solve by molecular dynamics simulation?

In molecular dynamics simulations, the Langevin equation is frequently used to model the dynamics of collective variables and of systems coupled to baths. Often, external forces are added to the Langevin equation (e.g., when using targeted or steered molecular dynamics in biomolecular simulation). It is also popular to add derivatives of thermodynamic potentials to the Langevin equation as effective forces (e.g., when using a potential of mean force in a coarse-grained polymer model). These practices can be adventurous. In this article, we recall derivations of different versions of the Langevin equation and we discuss why care is needed if one would like to make changes to the structure of the equation.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2024-11-15
DOI
https://doi.org/10.1063/5.0239400
Citations
6
Primary Topic
Nanopore and Nanochannel Transport Studies
Type
article
Field-Weighted Citation Impact
1.11

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article

Evolution equations for open systems and collective variables: Which equation would you like to solve by molecular dynamics simulation?

Tanja Schilling
6 citations
The Journal of Chemical Physics
Nanopore and Nanochannel Transport Studies
1.11
article

Evolution equations for open systems and collective variables: Which equation would you like to solve by molecular dynamics simulation?

Tanja Schilling
article en
6 citations

Abstract

In molecular dynamics simulations, the Langevin equation is frequently used to model the dynamics of collective variables and of systems coupled to baths. Often, external forces are added to the Langevin equation (e.g., when using targeted or steered molecular dynamics in biomolecular simulation). It is also popular to add derivatives of thermodynamic potentials to the Langevin equation as effective forces (e.g., when using a potential of mean force in a coarse-grained polymer model). These practices can be adventurous. In this article, we recall derivations of different versions of the Langevin equation and we discuss why care is needed if one would like to make changes to the structure of the equation.

The Journal of Chemical PhysicsVol. 161(19)
University of Freiburg (DE)
Deutsche Forschungsgemeinschaft
Openalex Percentile: Top 24%
Nanopore and Nanochannel Transport Studies
1.11
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