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| The '''Berendsen thermostat''' <ref>[http://dx.doi.org/10.1063/1.448118 H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak "Molecular dynamics with coupling to an external bath", Journal of Chemical Physics '''81''' pp. 3684-3690 (1984)]</ref> is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation.
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| The Berendsen [[thermostats |thermostat]] uses a weak coupling <math>(\gamma_i)</math> to an external heat bath of temperature <math>T_0</math>. This results in the modified equation of motion (Ref. 1 Eq. 8):
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| :<math>m_i \frac{{\mathrm d} {\mathbf {v}}_i}{{\mathrm d} t} = {\mathbf {F}}_i + m_i \gamma \left( \frac{T_0}{T} -1\right){\mathbf {v}}_i </math>.
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| This represents a proportional scaling of the velocities per [[time step]] from <math>{\mathbf {v}}</math> to <math>\lambda {\mathbf {v}}</math>, where (Ref. 1 Eq. 11)
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| :<math>\lambda = \left[1 + \frac{\Delta t}{\tau_T} \left( \frac{T_0}{T} -1\right)\right]^{1/2}</math>
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| where <math>\tau_T</math> is a time constant associated with the coupling.
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| ==See also==
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| *[[Bussi-Donadio-Parrinello thermostat]]
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| ==References== | | ==References== |
| <references/>
| | #[http://dx.doi.org/10.1063/1.448118 H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak "Molecular dynamics with coupling to an external bath", Journal of Chemical Physics '''81''' pp. 3684-3690 (1984)] |
| [[category: molecular dynamics]] | | [[category: molecular dynamics]] |