Skip to content
Journal article

Molecular dynamics with coupling to an external bath

Berendsen H, Postma J, van Gunsteren W, DiNola A, Haak J...(+5 more)

The Journal of Chemical Physics, vol. 81 (1984) pp. 3684-3690

  • 2.0k

    Readers

    Mendeley users who have this article in their library.
  • 14.6k

    Citations

    Citations of this article.
  • N/A

    Views

    ScienceDirect users who have downloaded this article.
Sign in to save reference

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.

Find this document

Get full text

Cite this document

Choose a citation style from the tabs below