[gmx-users] Thermostat for equilibration

[Kavyashree M]

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.
>
> -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
>
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