Temperature Coupling

From: Alessio Alexiadis (sersunzo_at_yahoo.com)
Date: Thu May 24 2007 - 02:59:31 CDT

Hi everybody,
   
  I’m trying to figure out how the Temperature coupling works
   
  tCouple on
   
  If I understood correctly this implements the Berendsen Bath (in NAMD user’s guide is quoted X-PLOR user’s guide, which, in turn, quotes Berendsen). The Berendsen bath, however, requires a time constant; something like
   
  langevinDamping $gamma ;# damping coefficient [1/ps]
   
  but for the Berendsen bath instead of the Langevin dynamics. However, I didn’t find any mention of any
   
  tCoupleDamping
   
  or something similar in NAMD user’s guide. Can somebody explain to me how the whole thing works?
   
  Thanks
  Alessio
   
  PS: Last question it is possible to implement Nose’-Hoover thermostats in NAMD?

       
---------------------------------
Get the free Yahoo! toolbar and rest assured with the added security of spyware protection.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:46:20 CST