[gmx-users] Re: Question about Berendsen thermostat and

[Hans Martin Senn]

Hi all

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).

http://dx.doi.org/10.1021%2Fct8000365


Cheers
Hans


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
Scotland, UK