[gmx-users] Thermostat for equilibration
hmkvsri at gmail.com
Mon Mar 7 13:08:14 CET 2011
Thank you sir for the reply!
On Mon, Mar 7, 2011 at 5:35 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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