Sign up & Download
Sign in

Molecular dynamics with coupling to an external bath

by H J C Berendsen, J P M Postma, W F van Gunsteren, a DiNola, J R Haak
The Journal of Chemical Physics ()


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.

Cite this document (BETA)

Readership Statistics

1246 Readers on Mendeley
by Discipline
by Academic Status
39% Ph.D. Student
17% Post Doc
13% Student (Master)
by Country
4% United States
3% United Kingdom
2% Germany

Sign up today - FREE

Mendeley saves you time finding and organizing research. Learn more

  • All your research in one place
  • Add and import papers easily
  • Access it anywhere, anytime

Start using Mendeley in seconds!

Sign up & Download

Already have an account? Sign in