[gmx-users] Thermostat for equilibration

Justin A. Lemkul jalemkul at vt.edu
Mon Mar 7 13:05:45 CET 2011

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.


> Thanking you
> With Regards
> M. Kavyashree


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


More information about the gromacs.org_gmx-users mailing list