Berendsen thermostat: Difference between revisions
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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. | |||
The '''Berendsen thermostat''' is a method for controlling the [[temperature]] in a [[molecular dynamics]] simulation. | |||
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): | 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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where <math>\tau_T</math> is a time constant associated with the coupling. | where <math>\tau_T</math> is a time constant associated with the coupling. | ||
==See also== | |||
*[[Bussi-Donadio-Parrinello thermostat]] | |||
==References== | ==References== | ||
<references/> | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
Latest revision as of 12:30, 16 February 2010
The Berendsen thermostat [1] is a method for controlling the temperature in a molecular dynamics simulation. The Berendsen thermostat uses a weak coupling Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle (\gamma_i)} to an external heat bath of temperature Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle T_0} . This results in the modified equation of motion (Ref. 1 Eq. 8):
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 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 } .
This represents a proportional scaling of the velocities per time step from Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle {\mathbf {v}}} to , where (Ref. 1 Eq. 11)
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \lambda = \left[1 + \frac{\Delta t}{\tau_T} \left( \frac{T_0}{T} -1\right)\right]^{1/2}}
where Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \tau_T} is a time constant associated with the coupling.