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| The '''Berendsen thermostat'''<ref>{{cite journal | first=H. J. C. | last=Berendsen | coauthors=Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. | journal=Journal of Chemical Physics | title=Molecular-Dynamics with Coupling to an External Bath | year=1984 | volume=81 | issue=8 | pages=3684–3690 | doi=10.1063/1.448118 |bibcode = 1984JChPh..81.3684B }}</ref> is an algorithm to re-scale the velocities of particles in [[molecular dynamics]] simulations to control the simulation temperature. | | The writer's title is Christy. I've usually loved residing in Mississippi. The preferred pastime for him and his children is to perform lacross and he would never give it up. Distributing manufacturing is exactly where her primary earnings arrives from.<br><br>Feel free to surf to my web blog - best psychics ([http://chungmuroresidence.com/xe/reservation_branch2/152663 http://chungmuroresidence.com/]) |
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| ==Basic Description==
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| In this scheme, the system is weakly coupled to a [[heat bath]] with some temperature. The [[thermostat]] suppresses fluctuations of the [[kinetic energy]] of the system and therefore cannot produce trajectories consistent with the [[canonical ensemble]]. The temperature of the system is corrected such that the deviation exponentially decays with some time constant <math>\tau </math>.
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| :<math>\tfrac{dT}{dt}=\tfrac{T_0-T}{\tau}</math>
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| Though the thermostat does not generate a correct [[canonical ensemble]] (especially for small systems), for large systems on the order of hundreds or thousands of atoms/molecules, the approximation yields roughly correct results for most calculated properties. The scheme is widely used due to the efficiency with which it relaxes a system to some target (bath) temperature. In many instances, systems are initially equilibrated using the Berendsen scheme, while properties are calculated using the widely known [[Nosé-Hoover thermostat]], which correctly generates trajectories consistent with a canonical ensemble.
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| ==References==
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| <references/>
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| {{physics-stub}}
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| [[Category:Molecular dynamics]]
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Latest revision as of 22:01, 28 September 2014
The writer's title is Christy. I've usually loved residing in Mississippi. The preferred pastime for him and his children is to perform lacross and he would never give it up. Distributing manufacturing is exactly where her primary earnings arrives from.
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