[gmx-users] REMD analysis of trajectories

[YanhuaOuyang]

Do you mean  that the original trajectories REMD generated are belong to "one trajectory per temperature" (i.e. the md2.xtc is a trajectory at 298K)?



Ouyang




At 2017-06-01 21:00:52, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
>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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