[gmx-users] REMD question

[Nathalia Garces]

Michael,

Thank you for your answer. On the other hand, I´m not implementing, I´m
using REMD.. I miss wrote it.

Nathalia 

-----Mensaje original-----
De: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] En
nombre de Michael Shirts
Enviado el: lunes, 28 de mayo de 2012 08:09 p.m.
Para: Discussion list for GROMACS users
Asunto: Re: [gmx-users] REMD question

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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