[gmx-users] mdp options for REMD

[Mark Abraham]

Sure. One takes longer.

Mark

On Tue, 21 Mar 2017 02:50 YanhuaOuyang <15901283893 at 163.com> wrote:

> Dear Mark,
>         Do you mean that both  "generate at 300K but themostat at
> 500K"(gen-temp=300K,ref-t=500K) and "generate at 500K and thermostat at
> 500K"(gen-temp=500K, ref-t=500K)  are OK?
>
> And the latter one is recommended?
>
> Ouyang
>
>
>
>
>
>
>
>
> At 2017-03-20 21:56:35, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
> >Hi,
> >
> >Will "generate at 300K but themostat at 500K" take more or less time to
> >equilibrate than "generate at 500K and thermostat at 500K"? Both have the
> >same desired end state when equilibration is over, so why not start closer
> >to it?
> >
> >Mark
> >
> >On Mon, Mar 20, 2017 at 2:01 PM YanhuaOuyang <15901283893 at 163.com> wrote:
> >
> >> Hi,
> >>     I plan to run a REMD for a protein in explicit water. The
> temperature
> >> is 300k-500k and there are 40 replicas.
> >> I wander that are only the "ref-t" option in the equi_*.mdp files
> >> different when equilibration stage ? what about gen-temp option. should
> I
> >> make the gen-temp equal to ref-t (i.e. ref-t=gen-temp=500K)?
> >>
> >> Best regards,
> >> Ouyang
> >> --
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