[gmx-users] REMD analysis of trajectories

[Mark Abraham]

Hi,

That's what you already have. See
http://www.gromacs.org/Documentation/How-tos/REMD#Post-Processing

Mark

On Thu, Jun 1, 2017 at 5:37 AM YanhuaOuyang <15901283893 at 163.com> wrote:

> Hi,
>    I have run a 100ns-REMD of protein, which has 20 replicas (i.e.
> remd1.xtc, remd2.xtc, ..., remd20.xtc).  I want to analyze a trajectory at
> specific temperature  such as a trajectory at experiment temperature 298K
> rather than analyzing the continuous trajectory. I have known GROMACS
> exchange coordinate when REMD running. Do I just analyze remd2.xtc of
> replica 2(T=298K) if I want to analyze a trajectory at 298K? Do I need to
> do something else on the trajectories to get a trajectory at specific
> temperature(i.e. 298K)?
>
> Best regards,
> Ouyang
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