THERMOSTATs - PART 1

Teodoro Laino teodor... at gmail.com
Mon Oct 15 12:21:44 CEST 2007


Dear All,
Step 1 of thermostat list has been today validated (by Giovanni  
Bussi) and is available for production runs:

> (1) New thermostat based on the Canonical Sampling through velocity  
> rescaling of G.Bussi

If you use the thermostat with a global region the CSVR is 2-3 times  
faster than the Nose-Hoover.. obviously
very important is the choice of the tau parameter of the thermostat.  
In the case of CSVR a good choice is ~ 100fs.

For other kind of chosen regions (MASSIVE/MOLECULE) CSVR may be  
slower than the Nose. Again these
conclusions, obtained running a water system, maybe different  
according if you use a different  choice of the relaxation
constant for the thermostat.

Next thing planned is
(2) the organization of the REGION for thermostats (see Axel's  
request on this forum)..

Will send you a message when available.

Cheers
Teo



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