[gmx-users] REMD question

[Michael Shirts]

Gromacs already supports replica exchange -- what particularly are you
implementing?

Equilibration of pressure is always a good idea -- even if you are
running NVT simulations, you want to get them to be at the equilibrium
volume for your system and temperature choice, which will require
equilibration at constant pressure.

On Mon, May 28, 2012 at 4:37 PM, Nathalia Garces <natsgarces at gmail.com> wrote:
> Dear Gromacs Users,
>
>
>
> We are implementing REMD method in Gromacs in protein folding, in your web
> page you give some steps that don´t mention any step about NPT
> stabilization.  This step is necessary to run REMD simulations?
>
>
>
> Thank you in advance,
>
>
>
> Nathalia
>
>
>
>
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