[gmx-users] TAU-P

[Alex]

Hi Justin,
Any comment please one the initial question of the current ticket?

Thanks.
Alex

On Thu, Sep 13, 2018 at 5:04 PM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/13/18 4:34 PM, Huang, Tina wrote:
> > How do I unsubscribe? :)
>
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> -Justin
>
>
>
> >
> > Thanks!
> > Tina
> >
> > On Thu, Sep 13, 2018 at 10:45 AM, Alex <alexanderwien2k at gmail.com>
> wrote:
> >
> >> Dear all,
> >> I wonder how tau-p/tau-t can affect on simulation and how it should be
> >> chosen wisely according to the system of study?
> >>
> >> Also, the performance of GMX-2018.2 is around 10 ns/day for NVT/NpT
> >> equilibration of a system while the performance increases to around 18
> >> ns/day for the NVT production simulation of the same system. Do you
> think
> >> the only reason for the difference is that I use dt = 0.001 for
> >> equilibration
> >> but dt = 0.002 for the production? or something else might also play
> role?
> >>
> >> Thank you.
> >> Alex
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> Justin A. Lemkul, Ph.D.
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