Abstract

In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD. A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling. The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints. The influence of coupling time constants on dynamical variables is evaluated. A leap-frog algorithm is presented for the general case involving constraints with coupling to both a constant temperature and a constant pressure bath.

Keywords

Coupling (piping)Constant (computer programming)Molecular dynamicsPolyatomic ionCoupling constantNon-equilibrium thermodynamicsDynamics (music)Statistical physicsTime constantPhysicsVolume (thermodynamics)ThermodynamicsChemistryMoleculeChemical physicsClassical mechanicsMaterials scienceComputational chemistryQuantum mechanicsComputer science

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Publication Info

Year
1984
Type
article
Volume
81
Issue
8
Pages
3684-3690
Citations
29902
Access
Closed

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Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. (1984). Molecular dynamics with coupling to an external bath. The Journal of Chemical Physics , 81 (8) , 3684-3690. https://doi.org/10.1063/1.448118

Identifiers

DOI
10.1063/1.448118