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Molecular dynamics with coupling to an external bath

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Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., Haak, J. R.·1984·The Journal of Chemical Physics
DOI 10.1063/1.448118
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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.

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Cited by

Metadata

Authors
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., & Haak, J. R.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1984-10-15
Volume
81
Issue
8
Pages
3684-3690
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.448118
OpenAlex
W2035266068
Cited by
30,700
References
0
FWCI
19.48
Type
journal article
Language
en
Open access
green

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