[gmx-users] Thermostat for equilibration

[Justin A. Lemkul]

Kavyashree M wrote:
> Dear users,
> 
>    Which temperature coupling scheme is recommended during
> equilibration? and do we have to use the same scheme for

Theoretically, any of them.  Nose-Hoover does have a tendency to crash when 
dealing with systems that are far from equilibrium, though.

> production MD also?
> 

Not necessarily.  In fact, if you're using Berendsen for your equilibration, you 
certainly shouldn't be using it for data collection.  Any of the others should 
be fine.

-Justin

> Thanking you
> With Regards
> M. Kavyashree
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================