[gmx-users] REMD equilibration

Justin A. Lemkul jalemkul at vt.edu
Fri Mar 23 11:37:34 CET 2012

francesco oteri wrote:
> I understand,
> I am planning to run REMD between 300 and 600 K, so I think it is better 
> equlibrating in NVT ensemble because at high temperature 
> water evaporates, is it?

Another very real concern is the stability of the simulations under NPT.  At 
higher temperatures, the box itself may vary more widely and when the system is 
exchanged, the algorithms can fail.  This phenomenon has been reported by a 
number of other users.  With NVT, this does not happen.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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