Molecular dynamics with coupling to an external bath

Journal of Chemical Physics - Tập 81 Số 8 - Trang 3684-3690 - 1984
Herman J. C. Berendsen1, J P Postma1, Wilfred F. van Gunsteren1, A. DiNola1, J.R. Haak1
1Laboratory of Physical Chemistry, The University of Groningen, Nijenborgh 16, 9747 Ag Groningen, The Netherlands

Tóm tắt

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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Tài liệu tham khảo

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Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 81 Số 8

3684-3690

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