[gmx-users] REMD

[Bratin Kumar Das]

Thanks for clarification.

On Thu, Aug 1, 2019 at 7:43 PM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 7/31/19 1:44 AM, Bratin Kumar Das wrote:
> > Hi,
> >      I have some doubt regarding REMD simulation.
> >      1. In the .mdp file of each replica is it necessary to keep the
> > gen-temp constant?
> > as example: 300 k is the lowest temp of REMD simulation. Is it necessary
> to
> > keep the gen-temp=300 in each replica.
>
> No, because each subsystem needs to be equilibrated independently at the
> desired temperature.
>
> >      2. Is it necessary to provide -replex flag during the equilbration
> > phase of REMD simulation
>
> No, because these simulations are independent of one another. Only
> during the actual REMD do you need -replex.
>
> -Justin
>
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