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: [EMAIL PROTECTED]
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
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