[gmx-users] REMD temperature_space

[Sundari]

Hello Guys,

Kindly suggest me something about my doubt.

On Thu, May 3, 2018 at 5:19 PM, Sundari <sundi6170 at gmail.com> wrote:

> Hello,
>
> I got the continuous trajectories by using demux. But now I am confused in
> getting potential energy distribution of a single replica (similarly time
> evolution of a replica (say replica_1) in temperature space).
> I used edr file of original production data files, but I am not getting
> what I want. I am attaching the temp.xvg file of one replica (say T= 315K
> replica)
>
> Thank You..
>
> On Thu, May 3, 2018 at 5:02 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
>> Hi,
>>
>> It sounds like you just want to use the original data, which you had
>> before
>> you ran the demux script.
>>
>> Mark
>>
>> On Thu, May 3, 2018 at 1:28 PM Sundari <sundi6170 at gmail.com> wrote:
>>
>> > Dear gromacs users,
>> >
>> > can anyone please suggest me that how we  get the time evolution of a
>> > replica (say replica_1) in temperature space and time courses of
>> potential
>> > energy of each replica(  one way is md.edr file??)
>> > As according to GROMACS tutorial, I used demux.pl script and got two
>> files
>> > replica_index.xvg and replica_temp.xvg.  But I want to analyse a single
>> > replica trajectory in all temperatures ( temp. on y-axis)
>> >
>> >
>> > Thank you in advance..
>> >
>> > Sundari
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>