THERMOSTATs - PART 1
teodor... at gmail.com
Mon Oct 15 12:21:44 CEST 2007
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.
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