[gmx-users] Re: Question about Berendsen thermostat and
Hans Martin Senn
senn at chem.gla.ac.uk
Thu Jul 24 17:57:51 CEST 2008
On that topic: There is a recent paper from the Tavan group where they
carefully discuss and investigate the effects of different
thermostats. They also come up with a "noninvasive" thermostatting
procedure where they couple a Berendsen thermostat to the solvent only
such that it acts as an explicit heat bath for the solute (which then
samples the canonical ensemble).
On 24 Jul 2008, at 16:33, Michael Shirts wrote:
>>> Thanks for the tip!
> You're welcome!
>>> That thermostat is really nice and also simple to implement.
>>> It is now in CVS.
>> If this thermostat has a stochastic term, is the dynamics still
>> meaningful then?
> Of course it's not! No thermostat gives physical dynamics. But at
> least it gives the canonical distribution at equilibrium!
Dr. Hans Martin Senn
Lord Kelvin/Adam Smith Research Fellow
E-mail: senn at chem.gla.ac.uk
Direct line: +44 (0)141 330 6574
Fax: +44 (0)141 330 4888
Department of Chemistry
Joseph Black Building
University of Glasgow
Glasgow G12 8QQ
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