[gmx-users] REMD

[Justin Lemkul]

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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Justin A. Lemkul, Ph.D.
Assistant Professor
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